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Structural formula: Al3Ni5

Force-field: Mishin_updated-Ni-Al-Co-2013.eam.alloy

Space group : Cmmm

JARVIS ID: JLMP-1292

Download input files

Elastic tensor (GPa)

Elastic tensor for the conventional cell of the system were calculated with LAMMPS in.elastic script at 0 K [Source] . Similar script can be used for temperature dependent elastic constants and will be available here soon. WARNING! Please note that the starting lattice parameters of crystal structures were taken from density functional theory (DFT) and not from experiments. Generic minimization parameters were chosen for LAMMPS run rather than testing them for each individual case such as energy convergence criterion and so on. Hence, there are chances that the calculation gets trapped in a local energy minima. Please read carefully the assumptions taken during calculations in the in.elastic script and use the data at your own risk

188.1 178.5 179.8 -0.0 -0.0 0.0
178.5 320.0 128.7 0.0 -0.0 0.0
179.8 128.7 327.7 0.0 -0.0 -0.0
-0.0 0.0 0.0 86.7 -0.0 -0.0
-0.0 -0.0 -0.0 -0.0 133.0 0.0
0.0 0.0 -0.0 -0.0 0.0 139.0

Bv: 201.1 GPa

Gv: 95.0 GPa

Vacancy-formation energy (eV)

Vacancy formation energies were calculated by deleting the symmterically distinct atoms in the system [Source]. In the table, vacancy forming element, its multiplicity, and defect-formation energy are given. The reference element cohesive energies were calculated with the most stable structure for the element found on materials project database. Defect structures were constructed with the fully-relaxed bulk system as input. For defect-structures energetics calculations, constant volume ensemble was used. We impose the defect structures to be at least 1.5 nm large in all directions.

Element Mult. Value
Al 2 2.116 Download cif file
Al 4 2.696 Download cif file
Ni 2 2.757 Download cif file
Ni 4 2.804 Download cif file
Ni 4 2.71 Download cif file

Surface energy (J/m2)

Surface energies were calculated for symmterically distinct crystal surfaces . In the table, (hkl) indices and surface enegies are given. For surface-structure energetics, constant volume ensemble was used. We impose the slab thickness to be at least 2 nm and vaccum size of 2.5 nm. The maximum miller index is taken as 3.

Surface Value
(0 0 1) 2.089 Download cif file
(0 1 0) 2.146 Download cif file
(1 0 0) 2.148 Download cif file
(3 3 2) 2.178 Download cif file
(3 2 1) 2.184 Download cif file
(3 3 1) 2.188 Download cif file
(2 3 1) 2.203 Download cif file
(2 3 2) 2.206 Download cif file
(1 2 1) 2.215 Download cif file
(2 1 1) 2.215 Download cif file
(3 1 1) 2.224 Download cif file
(3 2 2) 2.226 Download cif file
(1 1 0) 2.249 Download cif file
(0 1 3) 2.252 Download cif file
(3 2 0) 2.252 Download cif file
(1 0 3) 2.255 Download cif file
(2 1 0) 2.267 Download cif file
(1 1 1) 2.267 Download cif file
(2 1 2) 2.274 Download cif file
(3 0 1) 2.276 Download cif file
(1 1 2) 2.28 Download cif file
(3 2 3) 2.281 Download cif file
(3 0 2) 2.282 Download cif file
(1 2 0) 2.284 Download cif file
(1 1 3) 2.287 Download cif file
(2 0 3) 2.288 Download cif file
(2 0 1) 2.288 Download cif file
(1 3 0) 2.289 Download cif file
(3 1 3) 2.29 Download cif file
(0 1 2) 2.293 Download cif file
(2 3 0) 2.293 Download cif file
(1 0 2) 2.295 Download cif file
(2 1 3) 2.298 Download cif file
(2 3 3) 2.304 Download cif file
(3 1 2) 2.309 Download cif file
(1 3 1) 2.312 Download cif file
(1 2 2) 2.323 Download cif file
(1 3 2) 2.326 Download cif file
(1 2 3) 2.326 Download cif file
(1 0 1) 2.332 Download cif file
(3 1 0) 2.343 Download cif file
(1 3 3) 2.351 Download cif file
(0 2 3) 2.377 Download cif file
(2 2 3) 2.44 Download cif file
(0 1 1) 2.445 Download cif file
(0 3 2) 2.47 Download cif file
(0 3 1) 2.487 Download cif file
(2 2 1) 2.677 Download cif file
(0 2 1) 2.727 Download cif file

Phonon

Phonons were obtained by making an interface of JARVIS-FF with Phonopy package at 0 K [Source] . For deformed-structures, constant volume ensemble was used. The deofrmed structures were taken of at least 1.5 nm size in all directions. The band-indices for phonon bandstructure was obtained with Pymatgen. The phonon representation were obtained with phonopy. "I" and "R" denotes infrared and Raman active modes respectively

Visualize Phonons here
Phonon mode (cm-1) Representation
-0.0110415952 B2u I
-0.0064022503 B1u I
-0.0046450728 B3u I
105.768691839 B1u I
124.255690948 B2u I
155.656516573 Ag R
160.513630908 B3g R
179.529333693 B1u I
180.760298364 B3u I
206.007035878 Au
218.970094599 B3u I
219.489555819 B1g R
226.532101032 B2u I
261.043750389 B2u I
277.965366231 B1u I
323.279180583 B2g R
325.702315415 B1u I
332.008662746 B2u I
348.033989007 B3u I
358.872607726 Ag R
363.441702386 B3g R
367.47200965 B2u I
394.819814592 B1u I
410.176857658 B3u I
All phonon mode at Gamma point (cm-1)
-0.0110415918
-0.0064022505
-0.004645066
105.768691839
124.255690948
130.816946438
139.440855699
155.656516573
160.513630908
165.217277115
169.950317059
179.529333693
180.760298364
181.070147199
182.418457316
190.150836544
206.007035878
206.307995626
210.156921853
211.641183969
213.103984387
213.735484545
218.970094599
219.489555819
222.772711163
226.532101032
235.531666088
240.016592622
261.043750389
277.965366231
291.510302014
323.279180583
325.702315415
326.604777985
329.37636494
332.008662746
335.014372609
335.673187031
336.943944699
348.033989007
358.49207617
358.872607726
359.35088432
363.441702386
367.47200965
394.819814592
395.244456657
410.176857658

See also

Links to other databases or papers are provided below

JVASP-11959

mp-16514

Energy above hull from mp (eV): 0.0