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Structural formula: Al3Ni

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

Space group : Pnma

JARVIS ID: JLMP-1261

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

208.5 105.8 93.0 -0.0 -0.0 0.0
105.8 101.2 95.8 0.0 -0.0 0.0
93.0 95.8 174.7 0.0 -0.0 0.0
-0.0 0.0 0.0 43.1 0.0 -0.0
-0.0 -0.0 -0.0 0.0 54.5 -0.0
0.0 0.0 0.0 -0.0 -0.0 22.1

Bv: 119.3 GPa

Gv: 36.6 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 1.534 Download cif file
Al 8 1.314 Download cif file
Ni 4 2.412 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) 1.311 Download cif file
(1 3 0) 1.337 Download cif file
(0 2 3) 1.356 Download cif file
(1 3 3) 1.357 Download cif file
(1 2 0) 1.383 Download cif file
(3 1 0) 1.384 Download cif file
(1 1 3) 1.385 Download cif file
(3 1 2) 1.386 Download cif file
(3 1 1) 1.387 Download cif file
(3 0 1) 1.391 Download cif file
(3 0 2) 1.393 Download cif file
(3 2 0) 1.395 Download cif file
(1 3 1) 1.401 Download cif file
(1 2 1) 1.405 Download cif file
(2 0 1) 1.421 Download cif file
(3 3 1) 1.427 Download cif file
(0 3 1) 1.427 Download cif file
(2 3 0) 1.428 Download cif file
(2 3 3) 1.43 Download cif file
(2 1 3) 1.431 Download cif file
(2 3 2) 1.431 Download cif file
(3 2 1) 1.438 Download cif file
(1 0 0) 1.439 Download cif file
(3 2 3) 1.443 Download cif file
(1 3 2) 1.446 Download cif file
(1 0 1) 1.447 Download cif file
(2 1 0) 1.447 Download cif file
(3 3 2) 1.451 Download cif file
(0 0 1) 1.452 Download cif file
(3 1 3) 1.452 Download cif file
(2 3 1) 1.456 Download cif file
(2 0 3) 1.456 Download cif file
(2 2 1) 1.457 Download cif file
(0 3 2) 1.459 Download cif file
(2 1 2) 1.461 Download cif file
(1 2 3) 1.468 Download cif file
(0 1 0) 1.474 Download cif file
(3 2 2) 1.477 Download cif file
(0 2 1) 1.482 Download cif file
(2 2 3) 1.484 Download cif file
(0 1 3) 1.496 Download cif file
(1 0 2) 1.523 Download cif file
(1 1 1) 1.525 Download cif file
(0 1 2) 1.551 Download cif file
(1 0 3) 1.557 Download cif file
(2 1 1) 1.563 Download cif file
(1 1 2) 1.572 Download cif file
(1 2 2) 1.592 Download cif file
(1 1 0) 1.606 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
-0.0089660113 B1u I
-0.006583125 B3u I
-9.31101e-05 B2u I
94.5164249656 B1g R
97.533095101 Ag R
105.916210571 B3u I
115.271247265 Ag R
119.091341165 B2u I
126.4533116 B1g R
129.602029633 B2g R
130.392422969 Au
136.046726484 Ag R
137.528915765 B3g R
143.741728892 B3u I
154.074622604 Au
173.159730013 Au
175.503953041 B2g R
176.016954851 B1u I
177.463801691 B3g R
187.963134755 B1g R
203.587249048 B3g R
207.524699724 B3u I
210.780849502 Ag R
212.391429714 B1u I
219.375856349 B2u I
236.371949828 B2g R
246.556693719 Au
253.557594693 B2u I
256.558979359 B3u I
257.760503488 B1g R
268.367955526 B2u I
272.803205644 B3g R
273.492284735 Ag R
277.032636185 B1g R
291.990723582 Ag R
292.591783121 Au
293.319035585 B2u I
297.972146087 B1u I
298.802199682 B3u I
302.852528908 B2g R
306.1401062 B3u I
315.511898423 B3g R
323.204653643 B1g R
341.401062619 Ag R
360.529245331 B1u I
364.033290681 B2u I
389.151814034 B1g R
395.209019838 B2g R
All phonon mode at Gamma point (cm-1)
-0.0089660105
-0.0065831197
-9.3335e-05
94.5164249656
97.533095101
105.916210571
115.271247265
119.091341165
126.4533116
129.602029633
130.392422969
136.046726484
137.528915765
143.741728892
154.074622604
173.159730013
175.503953041
176.016954851
177.463801691
187.963134755
203.587249048
207.524699724
210.780849502
212.391429714
219.375856349
236.371949828
246.556693719
253.557594693
256.558979359
257.760503488
268.367955526
272.803205644
273.492284735
277.032636185
291.990723582
292.591783121
293.319035585
297.972146087
298.802199682
302.852528908
306.1401062
315.511898423
323.204653643
341.401062619
360.529245331
364.033290681
389.151814034
395.209019838

See also

Links to other databases or papers are provided below

JVASP-11975

mp-622209

Energy above hull from mp (eV): 0.0