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Structural formula: Al3Ni

Force-field: Mishin-Ni-Al-2009.eam.alloy

Space group : Pnma

JARVIS ID: JLMP-1247

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
(3 1 2) 1.383 Download cif file
(1 2 0) 1.383 Download cif file
(1 1 3) 1.383 Download cif file
(3 1 0) 1.384 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) 1.4 Download cif file
(1 2 1) 1.405 Download cif file
(2 0 1) 1.421 Download cif file
(2 1 3) 1.421 Download cif file
(0 3 1) 1.422 Download cif file
(3 3 1) 1.426 Download cif file
(2 3 0) 1.428 Download cif file
(2 3 2) 1.429 Download cif file
(3 2 1) 1.437 Download cif file
(1 0 0) 1.439 Download cif file
(3 2 3) 1.44 Download cif file
(2 3 3) 1.44 Download cif file
(3 1 1) 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) 1.452 Download cif file
(0 0 1) 1.452 Download cif file
(3 1 3) 1.452 Download cif file
(2 3 1) 1.455 Download cif file
(2 0 3) 1.456 Download cif file
(2 2 1) 1.457 Download cif file
(2 1 2) 1.462 Download cif file
(0 3 2) 1.464 Download cif file
(3 2 2) 1.466 Download cif file
(1 2 3) 1.468 Download cif file
(0 1 0) 1.474 Download cif file
(0 2 1) 1.483 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) 1.526 Download cif file
(0 1 2) 1.551 Download cif file
(1 1 2) 1.552 Download cif file
(1 0 3) 1.557 Download cif file
(2 1 1) 1.562 Download cif file
(1 2 2) 1.6 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
-0.0090052911 B1u I
-0.0066399666 B3u I
-0.0001171845 B2u I
94.5162910923 B1g R
97.5330657742 Ag R
105.91610524 B3u I
115.27120728 Ag R
119.09122075 B2u I
126.453226497 B1g R
129.601822427 B2g R
130.39237953 Au
136.046734065 Ag R
137.528509971 B3g R
143.741642023 B3u I
154.074531378 Au
173.159196351 Au
175.503608436 B2g R
176.016608012 B1u I
177.463479656 B3g R
187.962901044 B1g R
203.587010549 B3g R
207.52486805 B3u I
210.780558879 Ag R
212.39132682 B1u I
219.375934729 B2u I
236.371933155 B2g R
246.556675309 Au
253.557450674 B2u I
256.559012122 B3u I
257.760599598 B1g R
268.367974907 B2u I
272.803177962 B3g R
273.492176634 Ag R
277.032401621 B1g R
291.990610726 Ag R
292.591669537 Au
293.318944189 B2u I
297.972097365 B1u I
298.80216886 B3u I
302.852385129 B2g R
306.140145777 B3u I
315.511797916 B3g R
323.204656059 B1g R
341.400984684 Ag R
360.529307901 B1u I
364.03334433 B2u I
389.151758536 B1g R
395.208961621 B2g R
All phonon mode at Gamma point (cm-1)
-0.0090052935
-0.0066399673
-0.0001170311
94.5162910923
97.5330657742
105.91610524
115.27120728
119.09122075
126.453226497
129.601822427
130.39237953
136.046734065
137.528509971
143.741642023
154.074531378
173.159196351
175.503608436
176.016608012
177.463479656
187.962901044
203.587010549
207.52486805
210.780558879
212.39132682
219.375934729
236.371933155
246.556675309
253.557450674
256.559012122
257.760599598
268.367974907
272.803177962
273.492176634
277.032401621
291.990610726
292.591669537
293.318944189
297.972097365
298.80216886
302.852385129
306.140145777
315.511797916
323.204656059
341.400984684
360.529307901
364.03334433
389.151758536
395.208961621

See also

Links to other databases or papers are provided below

JVASP-11975

mp-622209

Energy above hull from mp (eV): 0.0