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Structural formula: Al3Ni

Force-field: NiAl02.eam.alloy

Space group : Pnma

JARVIS ID: JLMP-1322

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

198.7 106.3 74.3 -0.0 0.0 0.0
106.3 157.1 98.7 0.0 -0.0 -0.0
74.3 98.7 145.0 -0.0 0.0 0.0
-0.0 0.0 -0.0 82.6 0.0 0.0
0.0 -0.0 0.0 0.0 58.6 0.0
0.0 -0.0 0.0 0.0 0.0 44.2

Bv: 117.7 GPa

Gv: 51.8 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 0.667 Download cif file
Al 8 0.403 Download cif file
Ni 4 1.5 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 1 1) 1.274 Download cif file
(1 3 0) 1.279 Download cif file
(0 0 1) 1.291 Download cif file
(0 2 3) 1.311 Download cif file
(1 2 0) 1.315 Download cif file
(3 0 2) 1.327 Download cif file
(3 1 0) 1.331 Download cif file
(3 1 2) 1.331 Download cif file
(3 3 1) 1.346 Download cif file
(3 1 1) 1.352 Download cif file
(1 1 3) 1.353 Download cif file
(2 0 1) 1.358 Download cif file
(2 3 1) 1.374 Download cif file
(3 2 0) 1.379 Download cif file
(2 2 1) 1.384 Download cif file
(1 3 1) 1.386 Download cif file
(3 0 1) 1.387 Download cif file
(1 2 1) 1.39 Download cif file
(2 1 3) 1.396 Download cif file
(1 3 3) 1.399 Download cif file
(3 2 3) 1.402 Download cif file
(2 1 0) 1.405 Download cif file
(3 2 1) 1.41 Download cif file
(3 1 3) 1.415 Download cif file
(1 0 0) 1.418 Download cif file
(2 1 2) 1.419 Download cif file
(2 0 3) 1.422 Download cif file
(1 0 1) 1.425 Download cif file
(1 3 2) 1.43 Download cif file
(2 3 0) 1.434 Download cif file
(2 3 2) 1.439 Download cif file
(3 3 2) 1.444 Download cif file
(1 2 3) 1.446 Download cif file
(1 1 2) 1.456 Download cif file
(0 3 2) 1.46 Download cif file
(0 1 0) 1.463 Download cif file
(2 2 3) 1.466 Download cif file
(2 3 3) 1.466 Download cif file
(0 2 1) 1.475 Download cif file
(3 2 2) 1.485 Download cif file
(1 0 3) 1.494 Download cif file
(1 0 2) 1.508 Download cif file
(0 1 3) 1.515 Download cif file
(2 1 1) 1.529 Download cif file
(0 3 1) 1.536 Download cif file
(1 1 1) 1.542 Download cif file
(0 1 2) 1.564 Download cif file
(1 2 2) 1.624 Download cif file
(1 1 0) 1.689 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
-0.0153214166 B3u I
-0.0057154286 B1u I
-7.05785e-05 B2u I
103.583900581 B3u I
109.534025307 B1g R
118.063750754 Ag R
119.151356769 B2g R
132.951357184 B3g R
146.069381713 Au
151.571836505 B2u I
158.968552111 Ag R
163.681851352 B1g R
171.817819943 Ag R
183.004474388 Au
186.123987598 B2g R
191.855235213 B3u I
197.707338433 B3g R
200.098895406 B1g R
203.451075848 B1u I
209.592995404 B3g R
210.006233395 Au
211.16897336 Ag R
229.53575395 B2u I
247.829107717 B3u I
251.450858285 B1u I
268.42741535 Au
271.309309595 B2g R
284.632761195 B1g R
289.012737679 B3u I
293.61058445 B2u I
306.164681812 B3g R
313.790543143 Ag R
316.145008391 B2u I
323.369867732 B1g R
325.472764905 B3u I
332.203052831 B1u I
336.69580851 B2u I
337.12419897 B2g R
337.18554034 Au
368.321792635 Ag R
368.971753626 B1g R
377.330119273 B3g R
380.789475125 B3u I
412.139080487 Ag R
417.775170835 B1u I
422.23214749 B2u I
455.363713128 B1g R
460.557565444 B2g R
All phonon mode at Gamma point (cm-1)
-0.0153214184
-0.0057154324
-7.04576e-05
103.583900581
109.534025307
118.063750754
119.151356769
132.951357184
146.069381713
151.571836505
158.968552111
163.681851352
171.817819943
183.004474388
186.123987598
191.855235213
197.707338433
200.098895406
203.451075848
209.592995404
210.006233395
211.16897336
229.53575395
247.829107717
251.450858285
268.42741535
271.309309595
284.632761195
289.012737679
293.61058445
306.164681812
313.790543143
316.145008391
323.369867732
325.472764905
332.203052831
336.69580851
337.12419897
337.18554034
368.321792635
368.971753626
377.330119273
380.789475125
412.139080487
417.775170835
422.23214749
455.363713128
460.557565444

See also

Links to other databases or papers are provided below

JVASP-11975

mp-622209

Energy above hull from mp (eV): 0.0