JARVIS-FF NIST Disclaimer

Structural formula: Al3Ni5

Force-field: NiAl02.eam.alloy

Space group : Cmmm

JARVIS ID: JLMP-1321

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

182.0 181.9 183.3 0.0 0.0 0.0
181.9 297.5 149.4 -0.0 0.0 0.0
183.3 149.4 281.6 0.0 0.0 0.0
0.0 -0.0 0.0 72.2 0.0 -0.0
0.0 0.0 0.0 0.0 94.5 0.0
0.0 0.0 0.0 -0.0 0.0 110.4

Bv: 198.9 GPa

Gv: 71.9 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 0.553 Download cif file
Al 4 -0.336 Download cif file
Ni 2 0.891 Download cif file
Ni 4 1.758 Download cif file
Ni 4 0.696 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) 1.096 Download cif file
(3 3 2) 1.279 Download cif file
(0 1 0) 1.296 Download cif file
(1 0 3) 1.311 Download cif file
(3 3 1) 1.314 Download cif file
(2 0 3) 1.345 Download cif file
(0 1 3) 1.392 Download cif file
(2 1 1) 1.395 Download cif file
(2 3 1) 1.411 Download cif file
(2 0 1) 1.417 Download cif file
(3 1 1) 1.42 Download cif file
(1 0 2) 1.422 Download cif file
(0 1 2) 1.422 Download cif file
(3 2 2) 1.426 Download cif file
(1 1 1) 1.447 Download cif file
(1 3 0) 1.452 Download cif file
(3 0 2) 1.454 Download cif file
(1 2 1) 1.463 Download cif file
(3 0 1) 1.484 Download cif file
(3 2 1) 1.495 Download cif file
(0 2 1) 1.497 Download cif file
(1 1 0) 1.501 Download cif file
(2 3 2) 1.514 Download cif file
(1 2 0) 1.515 Download cif file
(3 1 2) 1.521 Download cif file
(3 2 0) 1.532 Download cif file
(3 1 3) 1.544 Download cif file
(2 1 2) 1.551 Download cif file
(1 0 0) 1.553 Download cif file
(2 3 0) 1.556 Download cif file
(0 3 1) 1.558 Download cif file
(3 2 3) 1.571 Download cif file
(2 1 0) 1.576 Download cif file
(1 0 1) 1.576 Download cif file
(0 2 3) 1.589 Download cif file
(1 3 1) 1.59 Download cif file
(0 1 1) 1.599 Download cif file
(0 3 2) 1.602 Download cif file
(1 2 2) 1.612 Download cif file
(1 1 3) 1.622 Download cif file
(1 1 2) 1.625 Download cif file
(3 1 0) 1.637 Download cif file
(1 3 3) 1.643 Download cif file
(2 3 3) 1.67 Download cif file
(1 3 2) 1.68 Download cif file
(2 1 3) 1.697 Download cif file
(1 2 3) 1.702 Download cif file
(2 2 3) 1.874 Download cif file
(2 2 1) 1.917 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
-0.0084020118 B2u I
-0.0073117794 None
83.796022309 B2u I
119.221034905 B3u I
125.727021203 B1u I
131.525896148 B3g R
138.918287429 B1u I
144.619514398 Ag R
178.597185152 B3u I
180.177424276 B2u I
192.8320746 B1g R
198.742080969 Au
210.055976968 B1u I
214.35898498 B2u I
322.648526577 B2u I
330.369066103 B1u I
333.85694811 B2g R
352.92073208 B3u I
361.653800079 B3g R
367.372969232 Ag R
383.395542361 B2u I
413.318710716 B1u I
431.408037266 B3u I
All phonon mode at Gamma point (cm-1)
-0.0084020109
-0.0073117813
-0.0064323169
83.796022309
103.454745092
119.221034905
120.392454576
125.727021203
131.525896148
132.469777652
137.354672352
138.918287429
144.619514398
158.375939241
167.689843628
170.269444172
170.639683544
173.377860416
178.597185152
178.900159433
180.177424276
185.78765844
188.457797296
191.343144181
192.8320746
196.674892454
198.742080969
200.16434322
210.055976968
214.35898498
291.075454965
322.648526577
323.037791162
329.525462338
330.369066103
333.85694811
346.180515296
347.60486365
351.061314449
352.92073208
361.653800079
366.972666189
367.372969232
383.395542361
391.855473756
413.318710716
429.205634495
431.408037266

See also

Links to other databases or papers are provided below

JVASP-11959

mp-16514

Energy above hull from mp (eV): 0.0