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Structural formula: Al3Ni

Force-field: NiAl.eam.alloy

Space group : Pnma

JARVIS ID: JLMP-1333

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

157.8 98.5 73.3 0.0 0.0 -0.0
98.5 130.8 109.6 0.0 0.0 -0.0
73.3 109.6 190.6 -0.0 -0.0 0.0
0.0 0.0 -0.0 60.1 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 28.7

Bv: 115.8 GPa

Gv: 41.8 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 1.433 Download cif file
Al 8 1.149 Download cif file
Ni 4 2.357 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) 0.87 Download cif file
(1 3 0) 0.89 Download cif file
(1 3 3) 0.932 Download cif file
(1 2 0) 0.936 Download cif file
(0 2 3) 0.946 Download cif file
(3 1 2) 0.95 Download cif file
(0 0 1) 0.959 Download cif file
(3 1 1) 0.964 Download cif file
(0 3 2) 0.969 Download cif file
(1 3 1) 0.97 Download cif file
(0 1 2) 0.971 Download cif file
(3 1 0) 0.981 Download cif file
(1 1 3) 0.983 Download cif file
(3 0 2) 0.983 Download cif file
(2 0 1) 0.997 Download cif file
(3 2 0) 0.998 Download cif file
(3 3 1) 1.013 Download cif file
(3 0 1) 1.021 Download cif file
(1 2 1) 1.022 Download cif file
(2 3 3) 1.023 Download cif file
(3 1 3) 1.034 Download cif file
(3 2 1) 1.038 Download cif file
(3 3 2) 1.04 Download cif file
(2 1 3) 1.042 Download cif file
(1 3 2) 1.047 Download cif file
(2 2 1) 1.048 Download cif file
(2 3 0) 1.048 Download cif file
(2 3 2) 1.05 Download cif file
(2 1 0) 1.054 Download cif file
(3 2 3) 1.055 Download cif file
(0 3 1) 1.056 Download cif file
(2 1 2) 1.063 Download cif file
(2 0 3) 1.064 Download cif file
(1 0 1) 1.071 Download cif file
(2 3 1) 1.072 Download cif file
(0 2 1) 1.078 Download cif file
(1 2 3) 1.079 Download cif file
(2 2 3) 1.098 Download cif file
(1 0 3) 1.101 Download cif file
(1 0 0) 1.105 Download cif file
(0 1 3) 1.131 Download cif file
(3 2 2) 1.136 Download cif file
(0 1 0) 1.138 Download cif file
(1 1 1) 1.161 Download cif file
(2 1 1) 1.163 Download cif file
(1 1 2) 1.177 Download cif file
(1 0 2) 1.177 Download cif file
(1 2 2) 1.256 Download cif file
(1 1 0) 1.328 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
-0.0058197426 None
-8.4402e-06 B2u I
95.4419124879 B2g R
97.4669400844 B1g R
97.9193440445 Ag R
100.413203276 B3u I
123.461659196 Ag R
130.170182249 B3g R
131.291146961 Au
137.515959187 B2u I
147.66594717 Ag R
147.70311197 Au
154.550005362 B1g R
170.57236359 B3g R
171.233142687 B3u I
173.850184059 B2g R
183.427077979 B1u I
191.898925093 Au
193.419903428 B1g R
222.691000431 B3g R
230.190556552 B1u I
237.933711441 B3u I
239.307275471 B2u I
244.701717007 B3u I
247.375436876 Ag R
255.588462979 B1g R
255.615242306 B2g R
263.595582882 Au
272.716003397 B2u I
279.538670372 B2g R
285.913218877 B1u I
287.77116498 B2u I
287.994858188 B3g R
300.255990968 B1g R
306.192178709 Ag R
320.540212046 B2u I
323.55387814 Au
326.121876687 Ag R
332.520981181 B1g R
333.031518123 B3u I
333.039047053 B3g R
357.709965685 B3u I
370.65829036 B2u I
382.960399492 Ag R
386.22973373 B1u I
393.029647695 B1g R
402.416172076 B2g R
All phonon mode at Gamma point (cm-1)
-0.005819749
-0.0054103248
-6.149e-06
95.4419124879
97.4669400844
97.9193440445
100.413203276
123.461659196
130.170182249
131.291146961
137.515959187
147.66594717
147.70311197
154.550005362
170.57236359
171.233142687
173.850184059
183.427077979
191.898925093
193.419903428
222.691000431
230.190556552
237.933711441
239.307275471
244.701717007
247.375436876
255.588462979
255.615242306
263.595582882
272.716003397
279.538670372
285.913218877
287.77116498
287.994858188
300.255990968
306.192178709
320.540212046
323.55387814
326.121876687
332.520981181
333.031518123
333.039047053
357.709965685
370.65829036
382.960399492
386.22973373
393.029647695
402.416172076

See also

Links to other databases or papers are provided below

JVASP-11975

mp-622209

Energy above hull from mp (eV): 0.0