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Structural formula: Al3Ni5

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

Space group : Cmmm

JARVIS ID: JLMP-1260

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

188.1 178.5 179.8 0.0 -0.0 -0.0
178.5 320.0 128.7 0.0 -0.0 -0.0
179.8 128.7 327.7 0.0 -0.0 -0.0
0.0 0.0 0.0 86.7 -0.0 0.0
-0.0 -0.0 -0.0 -0.0 133.0 -0.0
-0.0 -0.0 -0.0 0.0 -0.0 139.0

Bv: 201.1 GPa

Gv: 95.0 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 2.116 Download cif file
Al 4 2.696 Download cif file
Ni 2 2.757 Download cif file
Ni 4 2.804 Download cif file
Ni 4 2.71 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) 2.089 Download cif file
(3 3 2) 2.143 Download cif file
(0 1 0) 2.146 Download cif file
(1 0 0) 2.148 Download cif file
(3 3 1) 2.148 Download cif file
(3 2 1) 2.184 Download cif file
(1 1 1) 2.2 Download cif file
(2 3 1) 2.204 Download cif file
(2 1 1) 2.211 Download cif file
(1 2 1) 2.216 Download cif file
(2 3 2) 2.216 Download cif file
(3 1 1) 2.22 Download cif file
(3 2 2) 2.226 Download cif file
(1 1 0) 2.249 Download cif file
(0 1 3) 2.251 Download cif file
(3 2 0) 2.252 Download cif file
(1 0 3) 2.255 Download cif file
(1 1 3) 2.265 Download cif file
(2 1 0) 2.267 Download cif file
(2 1 2) 2.274 Download cif file
(3 0 1) 2.276 Download cif file
(3 2 3) 2.282 Download cif file
(3 0 2) 2.282 Download cif file
(1 2 0) 2.284 Download cif file
(2 0 3) 2.289 Download cif file
(1 3 0) 2.29 Download cif file
(3 1 3) 2.29 Download cif file
(2 1 3) 2.292 Download cif file
(2 3 0) 2.293 Download cif file
(0 1 2) 2.293 Download cif file
(2 0 1) 2.298 Download cif file
(1 0 2) 2.299 Download cif file
(2 3 3) 2.304 Download cif file
(1 1 2) 2.308 Download cif file
(1 3 1) 2.312 Download cif file
(1 0 1) 2.313 Download cif file
(1 2 2) 2.319 Download cif file
(3 1 2) 2.321 Download cif file
(1 2 3) 2.325 Download cif file
(1 3 2) 2.326 Download cif file
(3 1 0) 2.344 Download cif file
(1 3 3) 2.365 Download cif file
(0 2 3) 2.378 Download cif file
(0 3 1) 2.394 Download cif file
(0 1 1) 2.443 Download cif file
(0 3 2) 2.477 Download cif file
(2 2 3) 2.489 Download cif file
(2 2 1) 2.589 Download cif file
(0 2 1) 2.727 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
-0.0107434647 B2u I
-0.0060387922 B1u I
-0.004441192 B3u I
105.768908871 B1u I
124.255581916 B2u I
155.656405016 Ag R
160.513780623 B3g R
179.529631091 B1u I
180.7603035 B3u I
206.007052207 Au
218.969949438 B3u I
219.489595739 B1g R
226.53220945 B2u I
261.044017074 B2u I
277.965488696 B1u I
323.279215595 B2g R
325.702011811 B1u I
332.008724889 B2u I
348.034076923 B3u I
358.872642391 Ag R
363.441687977 B3g R
367.47164653 B2u I
394.819616378 B1u I
410.176184786 B3u I
All phonon mode at Gamma point (cm-1)
-0.0107434706
-0.006038802
-0.0044411985
105.768908871
124.255581916
130.817022055
139.440854669
155.656405016
160.513780623
165.217172034
169.950339566
179.529631091
180.7603035
181.070001346
182.418500247
190.150908748
206.007052207
206.3079106
210.157177788
211.641142537
213.103773415
213.735592248
218.969949438
219.489595739
222.772939628
226.53220945
235.531667003
240.016610583
261.044017074
277.965488696
291.510427943
323.279215595
325.702011811
326.604802515
329.376395748
332.008724889
335.014382522
335.673191529
336.94407481
348.034076923
358.491801692
358.872642391
359.35092629
363.441687977
367.47164653
394.819616378
395.244503461
410.176184786

See also

Links to other databases or papers are provided below

JVASP-11959

mp-16514

Energy above hull from mp (eV): 0.0