× Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.

× Updated! Potentials that share interactions are now listed as related models.

2012--Jiang-C-Morgan-D-Szlufarska-I--Si-C

Citation: C. Jiang, D. Morgan, and I. Szlufarska (2012), "Carbon tri-interstitial defect: A model for the D_II center", Physical Review B, 86(14), 144118. DOI: 10.1103/physrevb.86.144118.

Abstract: Using a combination of random configuration sampling, molecular dynamics simulated annealing with empirical potential, and ensuing structural refinement by first-principles density functional calculations, we perform an extensive ground-state search for the most stable configurations of small carbon interstitial clusters in SiC. Our search reveals a "magic" cluster number of three atoms, where the formation energy per interstitial shows a distinct minimum. A carbon tri-interstitial cluster with trigonal C_3v symmetry is discovered, in which all carbon atoms are fourfold coordinated. In addition to its special thermodynamic stability, its localized vibrational modes are also in a very good agreement with the experimental photoluminescence spectra of the D_II center in both 3C- and 4H-SiC. The D_II center is one of the most persistent defects in SiC, and we propose that the discovered carbon tri-interstitial is responsible for this center.

LAMMPS pair_style edip/multi (2012--Jiang-C--Si-C--LAMMPS--ipr1)

See Computed Properties
Notes: This file was taken from the August 22, 2018 LAMMPS distribution. It is listed as being contributed by Chao Jiang (University of Wisconsin)
File(s):

SiC.edip

Implementation Information

This page displays computed properties for the 2012--Jiang-C--Si-C--LAMMPS--ipr1 implementation of the 2012--Jiang-C-Morgan-D-Szlufarska-I--Si-C potential. Computed values for other implementations can be seen by clicking on the links below:

2012--Jiang-C--Si-C--LAMMPS--ipr1

Diatom Energy vs. Interatomic Spacing

Plots of the potential energy vs interatomic spacing, r, are shown below for all diatom sets associated with the interatomic potential. This calculation provides insights into the functional form of the potential's two-body interactions. A system consisting of only two atoms is created, and the potential energy is evaluated for the atoms separated by 0.02 Å <= r <= 6.0> Å in intervals of 0.02 Å. Two plots are shown: one for the "standard" interaction distance range, and one for small values of r. The small r plot is useful for determining whether the potential is suitable for radiation studies.

The calculation method used is available as the iprPy diatom_scan calculation method.

Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.

Notes and Disclaimers:

These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
As this calculation only involves two atoms, it neglects any multi-body interactions that may be important in molecules, liquids and crystals.
NIST disclaimer

Version Information:

2019-11-14. Maximum value range on the shortrange plots are now limited to "expected" levels as details are otherwise lost.
2019-08-07. Plots added.

Download data

Click on plot to load interactive version

2012--Jiang-C--Si-C--LAMMPS--ipr1/diatom

Click on plot to load interactive version

2012--Jiang-C--Si-C--LAMMPS--ipr1/diatom_short

Cohesive Energy vs. Interatomic Spacing

Plots of potential energy vs interatomic spacing, r, are shown below for a number of crystal structures. The structures are generated based on the ideal atomic positions and b/a and c/a lattice parameter ratios for a given crystal prototype. The size of the system is then uniformly scaled, and the energy calculated without relaxing the system. To obtain these plots, values of r are evaluated every 0.02 Å up to 6 Å.

The calculation method used is available as the iprPy E_vs_r_scan calculation method.

Clicking on the image of a plot will open an interactive version of it in a new tab. The underlying data for the plots can be downloaded by clicking on the links above each plot.

Notes and Disclaimers:

These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
The minima identified by this calculation do not guarantee that the associated crystal structures will be stable since no relaxation is performed.
NIST disclaimer

Version Information:

2020-12-18. Descriptions, tables and plots updated to reflect that the energy values are the measuredper atom potential energy rather than cohesive energy as some potentials have non-zero isolated atom energies.
2019-02-04. Values regenerated with even r spacings of 0.02 Å, and now include values less than 2 Å when possible. Updated calculation method and parameters enhance compatibility with more potential styles.
2019-04-26. Results for hcp, double hcp, α-As and L1₀ prototypes regenerated from different unit cell representations. Only α-As results show noticable (>1e-5 eV) difference due to using a different coordinate for Wykoff site c position.
2018-06-13. Values for MEAM potentials corrected. Dynamic versions of the plots moved to separate pages to improve page loading. Cosmetic changes to how data is shown and updates to the documentation.
2017-01-11. Replaced png pictures with interactive Bokeh plots. Data regenerated with 200 values of r instead of 300.
2016-09-28. Plots for binary structures added. Data and plots for elemental structures regenerated. Data values match the values of the previous version. Data table formatting slightly changed to increase precision and ensure spaces between large values. Composition added to plot title and structure names made longer.
2016-04-07. Plots for elemental structures added.

Select a composition:

Download data

Click on plot to load interactive version

2012--Jiang-C--Si-C--LAMMPS--ipr1/EvsR.C

Crystal Structure Predictions

Computed lattice constants and cohesive/potential energies are displayed for a variety of crystal structures. The values displayed here are obtained using the following process.

Initial crystal structure guesses are taken from:
1. The iprPy E_vs_r_scan calculation results (shown above) by identifying all energy minima along the measured curves for a given crystal prototype + composition.
2. Structures in the Materials Project and OQMD DFT databases.
All initial guesses are relaxed using three independent methods using a 10x10x10 supercell:
1. "box": The system's lattice constants are adjusted to zero pressure without internal relaxations using the iprPy relax_box calculation with a strainrange of 1e-6.
2. "static": The system's lattice and atomic positions are statically relaxed using the iprPy relax_static calculation with a minimization force tolerance of 1e-10 eV/Angstrom.
3. "dynamic": The system's lattice and atomic positions are dynamically relaxed for 10000 timesteps of 0.01 ps using the iprPy relax_dynamic calculation with an nph integration plus Langevin thermostat. The final configuration is then used as input in running an iprPy relax_static calculation with a minimization force tolerance of 1e-10 eV/Angstrom.
The relaxed structures obtained from #2 are then evaluated using the spglib package to identify an ideal crystal unit cell based on the results.
The space group information of the ideal unit cells is compared to the space group information of the corresponding reference structures to identify which structures transformed upon relaxation. The structures that did not transform to a different structure are listed in the table(s) below. The "method" field indicates the most rigorous relaxation method where the structure did not transform. The space group information is also used to match the DFT reference structures to the used prototype, where possible.
The cohesive energy, E_coh, is calculated from the measured potential energy per atom, E_pot$, by subtracting the isolated energy averaged across all atoms in the unit cell. The isolated atom energies of each species model is obtained either by evaluating a single atom atomic configuration, or by identifying the first energy plateau from the diatom scan calculations for r > 2 Å.

The calculation methods used are implemented into iprPy as the following calculation styles

Notes and Disclaimers:

These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
The presence of any structures in this list does not guarantee that those structures are stable. Also, the lowest energy structure may not be included in this list.
Multiple values for the same crystal structure but different lattice constants are possible. This is because multiple energy minima are possible for a given structure and interatomic potential. Having multiple energy minima for a structure does not necessarily make the potential "bad" as unwanted configurations may be unstable or correspond to conditions that may not be relevant to the problem of interest (eg. very high strains).
NIST disclaimer

Version Information:

2022-05-27. The "box" method results have all been redone with an updated methodology more suited for non-orthogonal systems.
2020-12-18. Cohesive energies have been corrected by making them relative to the energies of the isolated atoms. The previous cohesive energy values are now listed as the potential energies.
2019-06-07. Structures with positive or near zero cohesive energies removed from the display tables. All values still present in the raw data files.
2019-04-26. Calculations now computed for each implementation. Results for hcp, double hcp, α-As and L1₀ prototypes regenerated from different unit cell representations.
2018-06-14. Methodology completely changed affecting how the information is displayed. Calculations involving MEAM potentials corrected.
2016-09-28. Values for simple compounds added. All identified energy minima for each structure are listed. The existing elemental data was regenerated. Most values are consistent with before, but some differences have been noted. Specifically, variations are seen with some values for potentials where the elastic constants don't vary smoothly near the equilibrium state. Additionally, the inclusion of some high-energy structures has changed based on new criteria for identifying when structures have relaxed to another structure.
2016-04-07. Values for elemental crystal structures added. Only values for the global energy minimum of each unique structure given.

Select a composition:

Download raw data (including filtered results)

Reference structure matches:
A1--Cu--fcc = oqmd-1214512
A15--beta-W = oqmd-1214957
A2--W--bcc = oqmd-1215135
A3'--alpha-La--double-hcp = oqmd-1215403
A3--Mg--hcp = oqmd-1215313
A4--C--dc = mp-66, oqmd-675640
A5--beta-Sn = oqmd-1215581
A6--In--bct = mp-1181996, oqmd-1215670
A7--alpha-As = mp-169, oqmd-594528
Ah--alpha-Po--sc = mp-998866, oqmd-636457, oqmd-1214601

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A7--alpha-As	dynamic	-7.3757	-7.3757	2.5946	2.5946	10.213	90.0	90.0	120.0
mp-632329	dynamic	-7.3757	-7.3757	4.494	2.5946	3.1608	90.0	93.8	90.0
mp-1018088	static	-7.3757	-7.3757	4.237	4.237	4.237	90.0	90.0	90.0
mp-937760	dynamic	-7.3757	-7.3757	2.5946	4.494	7.98	90.0	90.0	90.0
mp-568363	static	-7.3757	-7.3757	4.494	2.5946	8.1499	90.0	90.0	90.0
mp-568363	dynamic	-7.3757	-7.3757	2.5946	4.494	8.1499	90.0	90.0	90.0
oqmd-590101	dynamic	-7.3757	-7.3757	2.5946	2.5946	6.7965	90.0	90.0	120.0
mp-568286	dynamic	-7.3757	-7.3757	4.494	2.5946	8.0283	90.0	90.0	90.0
oqmd-1214690	dynamic	-7.3757	-7.3757	2.5946	4.494	6.6767	90.0	90.0	90.0
mp-569416	static	-7.3757	-7.3757	2.5946	2.5946	57.264	90.0	90.0	120.0
mp-569304	static	-7.3757	-7.3757	2.5946	2.5946	35.5631	90.0	90.0	120.0
A4--C--dc	dynamic	-7.3743	-7.3743	3.5613	3.5613	3.5613	90.0	90.0	90.0
mp-569517	dynamic	-7.3743	-7.3743	2.5182	2.5182	30.8417	90.0	90.0	120.0
mp-569567	dynamic	-7.3743	-7.3743	2.5182	2.5182	43.1784	90.0	90.0	120.0
oqmd-599489	box	-7.3742	-7.3742	2.5175	2.5175	4.1144	90.0	90.0	120.0
mp-47	box	-7.3742	-7.3742	2.5175	2.5175	4.1146	90.0	90.0	120.0
mp-616440	box	-7.3737	-7.3737	2.5183	2.5183	16.4482	90.0	90.0	120.0
oqmd-599492	box	-7.3736	-7.3736	2.518	2.518	16.4523	90.0	90.0	120.0
mp-611448	box	-7.3735	-7.3735	2.5181	2.5181	12.3373	90.0	90.0	120.0
oqmd-599491	box	-7.3734	-7.3734	2.518	2.518	12.3387	90.0	90.0	120.0
mp-569567	box	-7.3733	-7.3733	2.5186	2.5186	43.1643	90.0	90.0	120.0
oqmd-599493	box	-7.3733	-7.3733	2.5181	2.5181	30.8436	90.0	90.0	120.0
mp-569517	box	-7.3733	-7.3733	2.5182	2.5182	30.8415	90.0	90.0	120.0
mp-611426	box	-7.3732	-7.3732	2.518	2.518	8.2257	90.0	90.0	120.0
oqmd-599494	static	-7.3731	-7.3731	2.5144	2.5144	43.3598	90.0	90.0	120.0
oqmd-599490	box	-7.373	-7.373	2.5181	2.5181	8.2251	90.0	90.0	120.0
mp-1008374	box	-7.2119	-7.2119	2.466	8.0895	2.5957	90.0	90.0	90.0
mp-1078845	dynamic	-7.199	-7.199	4.1692	8.905	2.552	90.0	90.0	90.0
mp-1078845	box	-7.1904	-7.1904	4.2043	8.8615	2.552	90.0	90.0	90.0
mp-1188817	box	-7.1761	-7.1761	5.3069	5.3069	5.3069	90.0	90.0	90.0
oqmd-637443	box	-7.1757	-7.1757	5.307	5.307	5.307	90.0	90.0	90.0
mp-568410	static	-7.1639	-7.1639	4.9611	5.1378	4.5877	90.0	90.0	90.0
mp-1196583	dynamic	-7.1613	-7.1613	14.3179	14.3179	14.3179	90.0	90.0	90.0
oqmd-677227	dynamic	-7.1613	-7.1613	14.0625	14.0625	14.0625	90.0	90.0	90.0
mp-667273	dynamic	-7.1605	-7.1605	14.0453	14.0453	14.0453	90.0	90.0	90.0
mp-1196583	box	-7.1551	-7.1551	15.103	15.103	15.103	90.0	90.0	90.0
oqmd-603085	box	-7.155	-7.155	14.6665	14.6665	14.6665	90.0	90.0	90.0
mp-667273	box	-7.1534	-7.1534	14.8216	14.8216	14.8216	90.0	90.0	90.0
mp-683919	box	-7.148	-7.148	10.6947	18.2855	18.9154	90.0	90.0	90.0
oqmd-677227	box	-7.1435	-7.1435	14.8655	14.8655	14.8655	90.0	90.0	90.0
oqmd-610557	box	-7.1421	-7.1421	4.9309	5.1891	4.5985	90.0	90.0	90.0
oqmd-610556	box	-7.141	-7.141	4.9281	5.1991	4.5978	90.0	90.0	90.0
mp-568410	box	-7.1377	-7.1377	4.9203	5.2266	4.596	90.0	90.0	90.0
oqmd-689315	box	-7.1186	-7.1186	10.6474	18.2818	18.8939	90.0	90.0	90.0
mp-568028	dynamic	-7.1172	-7.1172	8.2338	14.2193	9.5964	90.0	90.0	90.0
mp-1147718	box	-7.1148	-7.1148	10.7466	15.4411	9.6324	90.0	90.0	90.0
oqmd-595714	box	-7.0917	-7.0917	9.5146	9.545	15.2476	90.0	90.0	90.0
mp-630227	box	-7.0826	-7.0826	9.5619	9.575	15.9884	90.0	90.0	90.0
oqmd-637353	dynamic	-7.0751	-7.0751	4.3724	4.3724	2.5918	90.0	90.0	90.0
oqmd-637353	box	-7.0727	-7.0727	4.3862	4.3862	2.5827	90.0	90.0	90.0
mp-1008395	box	-7.0727	-7.0727	4.3863	4.3863	2.5827	90.0	90.0	90.0
mp-1080826	dynamic	-7.0631	-7.0631	9.1794	2.5505	4.2209	90.0	96.7	90.0
oqmd-614417	box	-7.0605	-7.0605	9.5512	9.5512	25.3485	90.0	90.0	120.0
oqmd-684627	box	-7.0596	-7.0596	9.5248	9.5248	15.9962	90.0	90.0	90.0
mp-680372	box	-7.0562	-7.0562	9.5666	9.5666	26.085	90.0	90.0	120.0
oqmd-637130	box	-7.0521	-7.0521	9.1082	2.5385	4.2473	90.0	90.0	90.0
mp-1190171	box	-7.0519	-7.0519	9.1061	2.5385	4.2477	90.0	90.0	90.0
oqmd-637352	box	-7.0457	-7.0457	9.1761	2.5418	4.2368	90.0	96.1	90.0
mp-1080826	box	-7.0453	-7.0453	9.1713	2.5421	4.2382	90.0	96.1	90.0
mp-624889	box	-7.0409	-7.0409	5.0016	5.4134	5.9484	90.0	90.0	90.0
oqmd-610552	box	-7.0257	-7.0257	4.8041	5.8564	6.7513	90.0	90.0	90.0
mp-579909	box	-7.0222	-7.0222	4.8004	5.8702	7.1586	90.0	90.0	90.0
mp-568028	box	-6.9364	-6.9364	8.7204	14.7214	9.9988	90.0	90.0	90.0
mp-24	dynamic	-6.8719	-6.8719	4.4347	4.4347	4.4347	90.0	90.0	90.0
mp-24	box	-6.8497	-6.8497	4.4315	4.4315	4.4315	90.0	90.0	90.0
mp-1244964	dynamic	-6.7736	-6.7736	9.604	10.154	11.1184	93.5	93.7	92.5
mp-1203645	dynamic	-6.4568	-6.4568	10.3035	4.9219	16.6097	90.0	111.1	90.0
mp-1205283	box	-6.4121	-6.4121	10.9477	13.7477	9.4512	90.0	90.0	90.0
mp-570002	box	-6.3224	-6.3224	5.0967	5.0967	5.0967	90.0	90.0	90.0
oqmd-684315	box	-6.2388	-6.2388	10.7298	15.9877	9.557	90.0	90.0	90.0
mp-1205417	dynamic	-6.2305	-6.2305	11.7596	11.7596	6.4683	90.0	90.0	90.0
oqmd-1215224	box	-6.2197	-6.2197	1.6895	2.6087	3.736	90.0	101.9	90.0
oqmd-599494	box	-6.1943	-6.1943	2.4857	2.4857	57.2838	90.0	90.0	120.0
oqmd-1216026	static	-5.865	-5.865	2.3697	2.3697	9.1654	90.0	93.2	90.0
A6--In--bct	static	-5.865	-5.865	1.6756	1.6756	6.2432	90.0	90.0	90.0
A6--In--bct	static	-5.865	-5.865	1.6756	1.6756	6.3803	90.0	90.0	90.0
mp-1056957	static	-5.865	-5.865	2.3697	2.3697	6.399	90.0	90.0	90.0
mp-1097832	static	-5.865	-5.865	2.3697	2.3697	9.8799	90.0	90.0	90.0
mp-1245190	box	-5.6641	-5.6641	11.2493	11.5444	11.5865	93.8	90.4	91.3
mp-1244964	box	-5.4311	-5.4311	11.2066	11.8278	12.1899	90.2	93.6	96.6
mp-1095534	box	-4.3169	-4.3169	11.6969	11.6969	1.9355	90.0	90.0	90.0
mp-1192619	box	-4.2146	-4.2146	10.8581	10.8581	10.8581	90.0	90.0	90.0
oqmd-1214779	box	-4.1183	-4.1183	10.4284	10.4284	10.4284	90.0	90.0	90.0
mp-1205417	box	-3.9152	-3.9152	14.4375	14.4375	8.3852	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-3.7979	-3.7979	1.7331	1.7331	1.7331	90.0	90.0	90.0
oqmd-1215848	static	-3.7716	-3.7716	3.4043	3.4043	1.7368	90.0	90.0	120.0
A15--beta-W	box	-2.9564	-2.9564	3.6417	3.6417	3.6417	90.0	90.0	90.0
A2--W--bcc	box	-2.2468	-2.2468	2.308	2.308	2.308	90.0	90.0	90.0
A3--Mg--hcp	box	-1.5108	-1.5108	2.0544	2.0544	3.3548	90.0	90.0	120.0
A3'--alpha-La--double-hcp	box	-1.5108	-1.5108	2.0544	2.0544	6.7096	90.0	90.0	120.0
A1--Cu--fcc	box	-1.5108	-1.5108	2.9053	2.9053	2.9053	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
mp-1019097	box	-6.2014	-6.2014	3.1391	3.1391	7.2211	90.0	90.0	90.0
mp-1102811	dynamic	-5.7855	-5.7855	4.6362	4.6362	4.6362	90.0	90.0	90.0
mp-1102811	box	-5.5174	-5.5174	4.702	4.702	4.702	90.0	90.0	90.0
C1--CaF2--fluorite	static	-4.4595	-4.4595	5.0881	5.0881	5.0881	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A15--Cr3Si	box	-3.6494	-3.6494	4.0947	4.0947	4.0947	90.0	90.0	90.0
L1_2--AuCu3	box	-3.5627	-3.5627	3.2299	3.2299	3.2299	90.0	90.0	90.0
D0_3--BiF3	static	-3.3447	-3.3447	5.0881	5.0881	5.0881	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
B3--ZnS--cubic-zinc-blende	dynamic	-6.3376	-6.3376	4.3624	4.3624	4.3624	90.0	90.0	90.0
mp-1204356	dynamic	-6.3376	-6.3376	3.0847	3.0847	143.5619	90.0	90.0	120.0
mp-571286	dynamic	-6.3376	-6.3376	3.0847	3.0847	90.6707	90.0	90.0	120.0
mp-571298	dynamic	-6.3376	-6.3376	3.0847	3.0847	98.2266	90.0	90.0	120.0
mp-1197730	dynamic	-6.3376	-6.3376	3.0847	3.0847	128.4502	90.0	90.0	120.0
mp-570690	dynamic	-6.3376	-6.3376	3.0847	3.0847	68.0029	90.0	90.0	120.0
mp-624397	dynamic	-6.3376	-6.3376	3.0847	3.0847	83.1146	90.0	90.0	120.0
mp-570791	dynamic	-6.3376	-6.3376	3.0847	3.0847	47.8541	90.0	90.0	120.0
mp-11713	dynamic	-6.3376	-6.3376	3.0847	3.0847	37.7795	90.0	90.0	120.0
mp-9947	dynamic	-6.3376	-6.3376	3.0847	3.0847	52.8914	90.0	90.0	120.0
mp-568696	dynamic	-6.3376	-6.3376	3.0847	3.0847	35.2609	90.0	90.0	120.0
mp-567505	dynamic	-6.3376	-6.3376	3.0847	3.0847	20.1491	90.0	90.0	120.0
mp-567551	dynamic	-6.3376	-6.3376	3.0847	3.0847	40.2982	90.0	90.0	120.0
mp-568735	dynamic	-6.3376	-6.3376	3.0847	3.0847	45.3356	90.0	90.0	120.0
mp-1200848	dynamic	-6.3376	-6.3376	3.0847	3.0847	188.8944	90.0	90.0	120.0
mp-1200168	dynamic	-6.3376	-6.3376	3.0847	3.0847	219.1168	90.0	90.0	120.0
mp-568619	box	-6.3376	-6.3376	3.0852	3.0852	12.5892	90.0	90.0	120.0
mp-567505	box	-6.3375	-6.3375	3.0853	3.0853	20.1403	90.0	90.0	120.0
mp-1204356	box	-6.3375	-6.3375	3.0855	3.0855	143.4867	90.0	90.0	120.0
mp-568696	box	-6.3375	-6.3375	3.0855	3.0855	35.2429	90.0	90.0	120.0
mp-582034	box	-6.3375	-6.3375	3.0855	3.0855	52.8634	90.0	90.0	120.0
mp-9947	box	-6.3375	-6.3375	3.0857	3.0857	52.857	90.0	90.0	120.0
mp-567551	box	-6.3375	-6.3375	3.0855	3.0855	40.2764	90.0	90.0	120.0
mp-571286	box	-6.3375	-6.3375	3.0856	3.0856	90.6141	90.0	90.0	120.0
mp-1200692	box	-6.3375	-6.3375	3.0855	3.0855	128.3792	90.0	90.0	120.0
mp-7631	box	-6.3375	-6.3375	3.0856	3.0856	15.1027	90.0	90.0	120.0
mp-570985	box	-6.3375	-6.3375	3.0857	3.0857	67.9602	90.0	90.0	120.0
mp-571298	box	-6.3375	-6.3375	3.0858	3.0858	98.1572	90.0	90.0	120.0
mp-568656	box	-6.3375	-6.3375	3.0856	3.0856	25.1717	90.0	90.0	120.0
mp-7140	box	-6.3375	-6.3375	3.0869	3.0869	5.0299	90.0	90.0	120.0
mp-568735	box	-6.3375	-6.3375	3.0857	3.0857	45.3051	90.0	90.0	120.0
mp-11713	box	-6.3375	-6.3375	3.086	3.086	37.7475	90.0	90.0	120.0
mp-570791	box	-6.3375	-6.3375	3.0859	3.0859	47.816	90.0	90.0	120.0
mp-11714	box	-6.3375	-6.3375	3.086	3.086	10.0657	90.0	90.0	120.0
mp-570804	box	-6.3374	-6.3374	3.0869	3.0869	98.0869	90.0	90.0	120.0
mp-570641	box	-6.3374	-6.3374	3.0872	3.0872	60.3511	90.0	90.0	120.0
mp-1197730	box	-6.3374	-6.3374	3.0861	3.0861	128.3352	90.0	90.0	120.0
mp-1200168	box	-6.3374	-6.3374	3.0875	3.0875	218.7287	90.0	90.0	120.0
mp-624397	box	-6.3373	-6.3373	3.0876	3.0876	82.9583	90.0	90.0	120.0
mp-570690	box	-6.3373	-6.3373	3.0878	3.0878	67.8676	90.0	90.0	120.0
mp-1200848	box	-6.3371	-6.3371	3.0877	3.0877	188.5346	90.0	90.0	120.0
B1--NaCl--rock-salt	box	-5.099	-5.099	4.4265	4.4265	4.4265	90.0	90.0	90.0
L1_0--AuCu	box	-3.8494	-3.8494	2.5209	2.5209	3.056	90.0	90.0	90.0
B2--CsCl	box	-3.5829	-3.5829	2.7295	2.7295	2.7295	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
C1--CaF2--fluorite	box	-3.8487	-3.8487	5.4237	5.4237	5.4237	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A15--Cr3Si	box	-2.9569	-2.9569	4.586	4.586	4.586	90.0	90.0	90.0
D0_3--BiF3	static	-2.8447	-2.8447	5.6782	5.6782	5.6782	90.0	90.0	90.0
L1_2--AuCu3	box	-2.7682	-2.7682	3.882	3.882	3.882	90.0	90.0	90.0
A15--Cr3Si	static	-1.7208	-1.7208	5.1054	5.1054	5.1054	90.0	90.0	90.0

prototype	method	E_coh (eV/atom)	E_pot (eV/atom)	a₀ (Å)	b₀ (Å)	c₀ (Å)	α (degrees)	β (degrees)	γ (degrees)
A4--C--dc	dynamic	-4.6472	-4.6472	5.4255	5.4255	5.4255	90.0	90.0	90.0
mp-165	box	-4.6471	-4.6471	3.8329	3.8329	6.2764	90.0	90.0	120.0
oqmd-5764	box	-4.6471	-4.6471	3.8327	3.8327	6.2767	90.0	90.0	120.0
oqmd-22507	box	-4.6471	-4.6471	3.8389	6.6314	6.2734	90.0	90.0	90.0
oqmd-717362	dynamic	-4.6138	-4.6138	14.6481	14.6481	14.6481	90.0	90.0	90.0
oqmd-717362	box	-4.6124	-4.6124	14.6451	14.6451	14.6451	90.0	90.0	90.0
mp-1203790	dynamic	-4.6116	-4.6116	10.3378	10.3378	16.9809	90.0	90.0	120.0
mp-1203790	box	-4.6101	-4.6101	10.3378	10.3378	16.97	90.0	90.0	120.0
oqmd-717360	dynamic	-4.6068	-4.6068	10.1676	10.1676	10.1676	90.0	90.0	90.0
oqmd-717360	box	-4.6061	-4.6061	10.1685	10.1685	10.1685	90.0	90.0	90.0
mp-971662	box	-4.6061	-4.6061	10.1685	10.1685	10.1685	90.0	90.0	90.0
mp-1196961	box	-4.5913	-4.5913	10.2926	10.1375	17.5642	90.0	90.0	90.0
mp-1204627	dynamic	-4.5727	-4.5727	16.6101	12.8652	10.0349	90.0	90.0	90.0
mp-1204627	box	-4.5676	-4.5676	16.7715	12.8322	9.9729	90.0	90.0	90.0
oqmd-22408	static	-4.5435	-4.5435	13.8764	3.8724	6.4157	90.0	96.3	90.0
mp-999200	dynamic	-4.543	-4.543	6.6413	6.6413	3.9356	90.0	90.0	90.0
mp-1199894	dynamic	-4.5423	-4.5423	25.5763	14.9488	10.0607	90.0	93.2	90.0
mp-1200830	dynamic	-4.5394	-4.5394	12.4867	12.4867	12.4867	90.0	90.0	90.0
oqmd-22407	box	-4.5383	-4.5383	6.7156	6.7156	3.8768	90.0	90.0	90.0
mp-999200	box	-4.5382	-4.5382	6.7164	6.7164	3.8762	90.0	90.0	90.0
oqmd-22408	box	-4.5368	-4.5368	13.886	3.8457	6.4627	90.0	96.2	90.0
mp-1079297	box	-4.5366	-4.5366	13.8784	3.8482	6.4621	90.0	96.2	90.0
mp-1201492	dynamic	-4.5287	-4.5287	17.6526	17.6526	17.6526	90.0	90.0	90.0
mp-1200830	box	-4.5278	-4.5278	12.5335	12.5335	12.5335	90.0	90.0	90.0
mp-1199894	box	-4.5259	-4.5259	25.5482	15.2432	9.9483	90.0	94.1	90.0
mp-1202745	dynamic	-4.525	-4.525	10.0836	10.0836	15.8356	90.0	90.0	120.0
mp-1202745	box	-4.522	-4.522	10.0201	10.0201	16.0595	90.0	90.0	120.0
mp-1204046	dynamic	-4.5157	-4.5157	10.0216	10.0216	24.7374	90.0	90.0	90.0
mp-1201492	box	-4.5156	-4.5156	17.6804	17.6804	17.6804	90.0	90.0	90.0
mp-1095269	dynamic	-4.5139	-4.5139	3.8559	11.0404	12.6508	90.0	90.0	90.0
mp-971661	dynamic	-4.5119	-4.5119	10.1823	10.1823	10.1823	90.0	90.0	90.0
mp-1095269	box	-4.5107	-4.5107	3.8404	11.0552	12.7017	90.0	90.0	90.0
mp-971661	box	-4.5017	-4.5017	10.186	10.186	10.186	90.0	90.0	90.0
oqmd-3484	dynamic	-4.4795	-4.4795	6.6977	6.6977	6.6977	90.0	90.0	90.0
mp-168	box	-4.4795	-4.4795	6.6978	6.6978	6.6978	90.0	90.0	90.0
oqmd-3484	box	-4.4795	-4.4795	6.698	6.698	6.698	90.0	90.0	90.0
mp-1204046	box	-4.4664	-4.4664	10.1804	10.1804	24.4279	90.0	90.0	90.0
oqmd-18985	dynamic	-4.4602	-4.4602	9.8506	9.8506	5.2474	90.0	90.0	120.0
oqmd-1214748	dynamic	-4.4473	-4.4473	4.8649	7.3688	3.6657	90.0	90.0	90.0
oqmd-1214748	box	-4.4399	-4.4399	4.6998	7.5024	3.8044	90.0	90.0	90.0
mp-1244990	dynamic	-4.4347	-4.4347	12.1354	12.2012	12.7303	101.9	103.1	98.0
oqmd-18985	box	-4.433	-4.433	9.6478	9.6478	5.6068	90.0	90.0	120.0
mp-571520	box	-4.4329	-4.4329	9.6477	9.6477	5.6227	90.0	90.0	120.0
mp-1244933	dynamic	-4.4273	-4.4273	12.3512	12.3975	12.6151	78.7	74.3	76.5
mp-1244971	dynamic	-4.4247	-4.4247	11.6578	12.8878	13.5314	98.4	97.5	99.6
mp-1245041	dynamic	-4.4231	-4.4231	12.8002	12.899	13.078	71.8	73.2	75.7
A7--alpha-As	box	-4.4186	-4.4186	3.7184	3.7184	8.3588	90.0	90.0	120.0
mp-1245242	dynamic	-4.4176	-4.4176	12.3804	12.7184	12.7856	79.0	81.0	82.3
oqmd-10215	dynamic	-4.3964	-4.3964	14.8372	14.8372	14.8372	90.0	90.0	90.0
mp-1072544	static	-4.3904	-4.3904	6.8531	6.8531	6.8531	90.0	90.0	90.0
mp-1120447	box	-4.363	-4.363	5.0449	5.6947	6.7088	71.9	70.5	84.1
mp-1245242	box	-4.3622	-4.3622	12.5282	12.5936	12.7489	79.8	81.7	82.3
mp-1244971	box	-4.3603	-4.3603	11.7616	12.8383	13.4796	98.0	97.4	99.7
oqmd-717361	box	-4.3591	-4.3591	7.7395	7.7395	7.7395	90.0	90.0	90.0
mp-1245041	box	-4.3471	-4.3471	12.8682	12.9061	13.0247	73.5	72.3	75.9
mp-1244933	box	-4.3411	-4.3411	12.3442	12.4624	12.5618	78.7	73.5	77.3
mp-1244990	box	-4.3231	-4.3231	12.2088	12.3565	12.5975	101.1	103.9	98.0
mp-676011	box	-4.3011	-4.3011	4.7638	5.599	7.124	92.9	107.7	113.2
oqmd-1214837	dynamic	-4.29	-4.29	9.9426	9.9426	9.9426	90.0	90.0	90.0
Ah--alpha-Po--sc	dynamic	-4.1031	-4.1031	2.4935	2.4935	2.4935	90.0	90.0	90.0
mp-644693	box	-4.0949	-4.0949	3.744	5.0807	9.0099	92.0	92.7	96.6
oqmd-10215	box	-4.087	-4.087	14.6146	14.6146	14.6146	90.0	90.0	90.0
mp-109	box	-4.0803	-4.0803	4.9083	5.2091	9.6685	90.0	90.0	90.0
mp-16220	box	-4.0792	-4.0792	14.6037	14.6037	14.6037	90.0	90.0	90.0
oqmd-1214926	box	-4.0459	-4.0459	6.7608	6.7608	6.7608	90.0	90.0	90.0
oqmd-7479	box	-4.0136	-4.0136	4.7163	4.8675	2.6239	90.0	90.0	90.0
mp-8629	box	-4.0131	-4.0131	4.7789	4.8201	2.6242	90.0	90.0	90.0
A5--beta-Sn	box	-4.0131	-4.0131	4.8001	4.8001	2.6242	90.0	90.0	90.0
A3--Mg--hcp	box	-3.9198	-3.9198	2.7855	2.7855	4.5488	90.0	90.0	120.0
A3'--alpha-La--double-hcp	box	-3.9198	-3.9198	2.7855	2.7855	9.0975	90.0	90.0	120.0
A1--Cu--fcc	dynamic	-3.9198	-3.9198	3.9393	3.9393	3.9393	90.0	90.0	90.0
A6--In--bct	box	-3.9175	-3.9175	2.7542	2.7542	4.0231	90.0	90.0	90.0
A15--beta-W	static	-3.8576	-3.8576	4.964	4.964	4.964	90.0	90.0	90.0
A2--W--bcc	static	-3.6912	-3.6912	3.1696	3.1696	3.1696	90.0	90.0	90.0

Elastic Constants Predictions

Static elastic constants are displayed for the unique structures identified in Crystal Structure Predictions above. The values displayed here are obtained by measuring the change in virial stresses due to applying small strains to the relaxed crystals. The initial structure and the strained states are all relaxed using force minimization.

The calculation method used is available as the iprPy elastic_constants_static calculation method.

Notes and Disclaimers:

These values are meant to be guidelines for comparing potentials, not the absolute values for any potential's properties. Values listed here may change if the calculation methods are updated due to improvements/corrections. Variations in the values may occur for variations in calculation methods, simulation software and implementations of the interatomic potentials.
The presence of any structures in this list does not guarantee that those structures are stable.
The elastic constants have been computed for a variety of strains, and in some cases for slightly different lattice constant values. The static nature of this calculation can give poor predictions if the evaluated states straddle a functional discontinuity in the potential's third derivative. Be sure to compare the elastic constants for the different strains (positive and negative).
NIST disclaimer

Version Information:

2019-08-07. Data added.

Composition:

Prototype:

a₀:

strain:

Download raw data

Cij in GPa:

6228050387.876	6174902674.91	6292546350.561	-16831437.641	-16425117.621	-52411344.038
6121699167.88	6073845409.701	6218332287.865	-100398247.683	22006332.785	53193785.438
6506302690.422	6353146662.831	6358756078.688	81637683.523	-913747.808	-5253350.268
6262567339.516	6127655002.389	6327016067.437	139377736.839	-69626628.816	-53493139.405
6425692895.054	6322044159.562	6332333285.425	-9923706.969	11573824.422	-11706603.728
6266514878.11	6306088187.01	6441664854.189	-33841963.986	44328103.504	1436634.261

8208.548	11543.406	11543.406	0.0	-0.0	-0.0
11543.406	8208.548	11543.406	0.0	-0.0	-0.0
11543.406	11543.406	8208.548	0.0	-0.0	-0.0
-6429270229.541	-6416555586.474	-6499938664.886	1905559.093	-80883258.672	-21326607.64
-6386052806.766	-6214752621.505	-6274827432.596	5614683.691	106653205.128	-150657745.536
-6241098823.271	-6307741792.714	-6297911368.486	-33860464.729	115819820.382	42297767.987

628986160.227	627224369.868	634960779.302	12052442.48	-3533245.225	235973.393
627805954.608	621082214.399	621140035.24	-6249967.166	5823621.512	-1456386.756
625546579.204	646615847.625	629482949.55	-8549308.793	-7367593.266	1795409.368
640970039.323	645894646.18	640374138.905	1020935.773	-2412174.304	7447859.161
627932529.061	646112777.896	632672508.677	-321573.486	-375023.209	5749940.483
623318153.184	638780855.505	628397299.302	-6122800.189	-5006779.068	7757319.312

-640600053.974	-655873037.257	-642276705.142	-2185360.478	3921946.716	-64971.39
-645689656.156	-642546542.893	-626003290.28	-4536441.784	-4747592.561	200236.651
-622110998.699	-641073904.101	-647563420.016	-3646294.967	-1130475.942	-14071742.219
-646656671.0	-644663262.361	-647398130.61	-297394.262	-6137449.254	1093632.905
-652484518.523	-653884982.665	-676915246.24	-2421952.828	-1235317.803	2544940.825
-612506016.622	-628851337.246	-615190476.963	498288.34	-5986855.439	-109872.026

8208.559	11543.398	11543.398	-0.0	0.0	-0.0
11543.398	8208.559	11543.398	-0.0	0.0	-0.0
11543.398	11543.398	8208.559	-0.0	0.0	-0.0
63892175.91	63243159.536	64452429.127	1341013.75	-941922.549	255510.329
64217044.403	64288448.336	63368248.52	-847204.137	-237494.307	-1008379.523
64818759.314	65063685.295	64624814.521	-378986.642	120939.332	111016.549

8208.538	11543.413	11543.413	-0.0	-0.0	0.0
11543.413	8208.538	11543.413	0.0	-0.0	0.0
-62717043.151	-65234520.313	-64340297.463	474463.617	602289.12	1902541.542
-66232029.065	-66529373.487	-66363417.421	-285480.958	95349.895	-640091.751
-63039248.971	-64160159.932	-62885836.472	-730231.19	-810263.551	598487.619
-63401442.558	-63331601.59	-62980022.748	240469.649	165944.04	920565.406

5831322803.966	8325687983.688	8180467205.259	-45838043.023	-15951870.088	93439785.567
8212589442.254	5765317049.839	8231062536.119	83921496.677	-95185940.308	-18247939.988
8361431183.434	8242159784.292	5787112573.895	5826879.638	32360963.216	5598713.665
5458811885.387	5742370734.396	5567362002.327	-302185142.481	59893230.189	50485954.419
5851959939.478	5626836487.775	5928026270.143	68200859.475	-297391584.88	83097436.995
5782556829.287	5709718580.078	5352923494.367	96926565.146	18365877.994	-239249247.229

-6461338482.034	-5827881147.793	-5834677577.033	-107666309.579	-99163093.494	73565949.451
-5763190819.55	-6239688717.357	-5862602980.06	-6966188.253	-7641474.1	19980178.054
-5911765222.441	-5842327098.934	-6435218041.814	12607787.097	-17033523.74	-75287386.286
-5614531412.544	-6021360822.984	-6026138292.067	-431667955.073	38478035.06	-52348035.162
-5911823107.584	-5414714819.015	-5948842174.426	-108556104.207	-462068681.347	29990734.681
-6010030666.994	-6095761228.611	-5549725397.192	-68728865.172	-206927692.183	-463990137.114

585826618.568	800323804.538	820684783.062	-503571.741	-12371551.392	3471118.184
798271735.144	574491353.479	794963169.597	-10926709.405	-5348381.387	-1372373.704
777773580.347	792850621.0	564479514.464	547699.953	2011204.918	-2877983.314
540158248.287	610582637.206	588958476.981	-38741055.6	7572962.665	-2572552.501
598868520.856	560461598.828	599858993.284	9818249.187	-41409594.106	7119857.93
620532919.104	593149865.171	544610204.332	10885502.682	975525.085	-29059981.067

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56184989.036	78367176.124	75485932.748	-155987.554	573110.316	-458918.125
77075409.931	57072906.153	77312758.095	848931.02	182009.02	372933.273
76421620.627	77279103.601	56285703.706	549211.459	360247.472	-597250.53
56339161.64	58832979.654	57459032.108	-3792145.614	744752.536	796500.444
55953843.171	55489258.996	58721102.374	-309141.547	-3353921.833	1164730.998
62052784.587	58671552.331	56483686.404	1525116.977	-224073.759	-2819692.35

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3671.589	3671.684	3671.684	-0.0	-0.0	-0.0
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3671.587	3671.682	3671.682	-0.0	-0.0	-0.0
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3671.591	3671.685	3671.685	0.0	0.0	0.0
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3671.567	3671.669	3671.669	0.0	0.0	0.0
3671.669	3671.567	3671.669	0.0	0.0	0.0
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3671.612	3671.699	3671.699	0.0	-0.0	-0.0
3671.699	3671.612	3671.699	0.0	0.0	-0.0
3671.699	3671.699	3671.612	-0.0	-0.0	-0.0
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5691146301.469	6613811096.862	5598585349.833	-34082738.056	-26753540.464	-130318584.62
4240561112.9	3746510279.056	-78801157.583	4116369.604	13669945.181	-34831357.003
12651.212	12651.208	5992.599	0.0	0.0	0.003
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592542525.329	672135471.552	573535300.653	1283151.605	1106812.228	-3441270.191
391791512.827	331053893.715	-131006607.754	-3025137.991	-1579994.6	-3771228.02
12651.21	12651.209	5992.604	0.0	0.0	0.0
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0.001	0.0	0.001	0.0	-2221.446	-0.0
401751586.304	435859462.897	89184977.653	2078332.164	3236250.253	17702644.75

-400637816.128	-341965989.423	102954316.266	-1679869.498	991582.082	6074631.735
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12651.211	12651.211	5992.593	-0.0	-0.0	-0.0
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6546.68	12097.486	12651.21	-0.0	-0.0	0.0
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12651.208	12651.212	5992.598	-0.0	-0.0	-0.003
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56729196.438	66407270.799	54848482.276	-14472.18	570810.15	-1827317.587
36291351.939	32237191.325	-17596917.066	83578.334	5012.364	-7200.295
12651.203	12651.203	5992.65	0.0	0.0	0.0
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0.01	0.005	0.011	0.0	-2221.446	-0.0
35601460.031	34719139.461	-5451854.241	-129279.823	395023.399	1228572.721

-36214187.258	-31150070.219	20722360.13	-226653.037	26997.348	-131124.848
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12651.217	12651.217	5992.547	-0.0	-0.0	-0.0
0.024	-0.039	-0.011	-2221.446	-0.0	-0.0
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5491275664.83	5998865798.294	5361199415.356	-62206426.13	-24425473.506	-12696185.717
2437137168.243	2385658395.184	-8309391980.476	83369081.876	-32212595.927	63037122.297
6425673762.203	7016248066.25	7035562630.023	278075643.589	50399526.01	32975697.059
6452721413.832	7112010113.809	6980116040.19	225370937.54	-70456975.869	-6858134.678
0.0	0.0	0.0	0.0	-2221.556	-0.0
2445677635.509	2071999981.308	-8644662940.358	-20440656.56	88313854.304	-64389629.816

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532395147.846	588974487.109	542866247.597	-15128452.928	-9355151.33	-7090453.76
148956965.679	180239144.528	-934359272.535	2728032.046	1908704.153	-6166670.338
12651.198	12651.198	5992.287	-0.0	-0.0	0.0
625638090.675	701122684.229	688226115.23	27963357.1	71035.86	1959847.074
625499280.74	705527712.686	690996379.226	33768074.239	389477.454	-1658990.551
222396817.748	140007102.657	-1006492349.651	1561674.933	4826109.834	-1587608.512

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12651.199	12651.199	5992.277	0.0	0.0	-0.0
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54892947.812	58003408.287	54955589.752	-1575710.079	894011.987	-266568.02
12407316.509	14761920.016	-91199467.584	-317607.345	-347235.118	-205122.965
12651.191	12651.191	5992.333	-0.0	-0.0	0.0
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23314646.51	11855175.199	-97690085.578	162642.119	440113.476	755371.966

-12627592.757	-14762905.514	90830591.444	349406.326	277388.35	46031.343
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12651.206	12651.206	5992.23	0.0	0.0	-0.0
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1098.842	110.581	110.581	-0.0	-0.0	-0.0
110.581	1098.842	110.581	-0.0	-0.0	-0.0
110.581	110.581	1098.842	-0.0	-0.0	-0.0
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1098.841	110.581	110.581	0.0	0.0	0.0
110.581	1098.841	110.581	0.0	0.0	0.0
110.581	110.581	1098.841	0.0	0.0	0.0
0.0	-0.0	-0.0	494.565	-0.0	-0.0
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1098.844	110.581	110.581	-0.0	-0.0	-0.0
110.581	1098.844	110.581	-0.0	-0.0	-0.0
110.581	110.581	1098.844	-0.0	-0.0	-0.0
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1098.839	110.58	110.58	-0.0	-0.0	-0.0
110.58	1098.839	110.58	-0.0	-0.0	-0.0
110.58	110.58	1098.839	-0.0	-0.0	-0.0
0.0	-0.0	-0.001	494.565	-0.0	-0.0
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1828.199	329.465	-0.0
329.465	1828.199	0.0
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1828.198	329.465	0.0
329.465	1828.198	-0.0
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-0.0	-0.0	6.099

1828.198	329.466	0.0
329.466	1828.198	0.0
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1828.2	329.465	-0.0	-0.0	-0.0	-0.0
329.465	1828.2	-0.0	-0.0	-0.0	0.0
0.0	0.0	-0.0	-0.0	-0.0	-0.0
0.0	0.0	-0.0	-0.0	-0.0	-0.0
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0.0	0.001	-0.0	-0.0	-0.0	6.099

1788.914	322.386	-0.0
322.386	1788.914	-0.0
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1788.913	322.386	-0.0
322.386	1788.913	-0.0
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1788.912	322.386	0.0
322.386	1788.912	-0.0
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