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Structural formula: Al3Ni

Force-field: NiAlH_jea.eam.alloy

Space group : Pnma

JARVIS ID: JLMP-1355

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

158.8 125.7 128.0 0.0 -0.0 0.0
125.7 197.1 131.0 0.0 -0.0 -0.0
128.0 131.0 231.5 -0.0 -0.0 0.0
0.0 0.0 -0.0 50.6 0.0 0.0
-0.0 -0.0 -0.0 0.0 49.2 -0.0
0.0 -0.0 0.0 0.0 -0.0 38.7

Bv: 150.8 GPa

Gv: 41.2 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 4 0.881 Download cif file
Al 8 0.7 Download cif file
Ni 4 2.738 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) 1.308 Download cif file
(0 2 1) 1.331 Download cif file
(1 3 1) 1.347 Download cif file
(1 2 0) 1.368 Download cif file
(1 0 1) 1.374 Download cif file
(1 3 0) 1.376 Download cif file
(0 3 1) 1.377 Download cif file
(1 3 3) 1.405 Download cif file
(0 1 0) 1.416 Download cif file
(3 3 1) 1.419 Download cif file
(1 2 2) 1.424 Download cif file
(0 1 3) 1.425 Download cif file
(3 1 0) 1.43 Download cif file
(1 0 0) 1.435 Download cif file
(3 0 2) 1.441 Download cif file
(2 3 2) 1.453 Download cif file
(2 1 3) 1.457 Download cif file
(2 0 3) 1.46 Download cif file
(2 1 0) 1.462 Download cif file
(1 0 2) 1.463 Download cif file
(2 0 1) 1.463 Download cif file
(1 1 1) 1.469 Download cif file
(0 3 2) 1.477 Download cif file
(3 0 1) 1.485 Download cif file
(3 1 3) 1.487 Download cif file
(1 0 3) 1.487 Download cif file
(2 3 3) 1.489 Download cif file
(0 2 3) 1.49 Download cif file
(3 2 0) 1.492 Download cif file
(2 1 2) 1.493 Download cif file
(3 2 2) 1.493 Download cif file
(2 3 0) 1.498 Download cif file
(1 3 2) 1.501 Download cif file
(2 2 1) 1.506 Download cif file
(3 2 3) 1.506 Download cif file
(3 1 1) 1.511 Download cif file
(3 1 2) 1.519 Download cif file
(1 2 3) 1.521 Download cif file
(2 1 1) 1.529 Download cif file
(3 3 2) 1.531 Download cif file
(3 2 1) 1.535 Download cif file
(2 2 3) 1.538 Download cif file
(2 3 1) 1.548 Download cif file
(0 1 1) 1.55 Download cif file
(1 1 0) 1.577 Download cif file
(0 1 2) 1.598 Download cif file
(1 2 1) 1.603 Download cif file
(1 1 3) 1.623 Download cif file
(1 1 2) 1.654 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
-0.0160322889 B3u I
-0.008841515 B1u I
-7.21214e-05 B2u I
103.351693987 B1g R
104.2381593 Ag R
106.486647303 B3u I
112.992132061 Ag R
115.229476261 B3g R
126.074598532 B1g R
133.91741634 Au
135.773107608 B2u I
146.406196889 Ag R
146.559047267 B1u I
157.20948441 B2g R
161.294571481 Ag R
164.653034974 B3u I
166.030372044 Au
172.299094631 B2u I
178.289730006 B1g R
182.999677202 B3u I
186.189961032 B2g R
187.76615286 B3g R
189.478407821 B2u I
201.489004336 B1u I
215.29955828 Au
220.174742415 Ag R
234.831771925 B1g R
242.533055469 B3g R
242.606900844 B3u I
244.397899076 B2u I
256.984063405 B2g R
257.825932137 Au
262.022986943 B3g R
263.57636736 Ag R
277.108898243 B3u I
297.440023412 Au
300.56392807 B3g R
312.346708595 B2u I
315.619610989 B1g R
317.906053314 B3u I
328.650185205 B1u I
329.395058459 Ag R
333.176862828 B1g R
334.209217315 B2u I
365.084569196 B2g R
375.089395582 B1g R
388.576127853 B2g R
399.594667684 B1u I
All phonon mode at Gamma point (cm-1)
-0.0160322892
-0.0088415165
-7.21211e-05
103.351693987
104.2381593
106.486647303
112.992132061
115.229476261
126.074598532
133.91741634
135.773107608
146.406196889
146.559047267
157.20948441
161.294571481
164.653034974
166.030372044
172.299094631
178.289730006
182.999677202
186.189961032
187.76615286
189.478407821
201.489004336
215.29955828
220.174742415
234.831771925
242.533055469
242.606900844
244.397899076
256.984063405
257.825932137
262.022986943
263.57636736
277.108898243
297.440023412
300.56392807
312.346708595
315.619610989
317.906053314
328.650185205
329.395058459
333.176862828
334.209217315
365.084569196
375.089395582
388.576127853
399.594667684

See also

Links to other databases or papers are provided below

JVASP-11975

mp-622209

Energy above hull from mp (eV): 0.0