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Structural formula: Al3Ni

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

Space group : Pnma

JARVIS ID: JLMP-1293

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) 1.358 Download cif file
(1 2 0) 1.383 Download cif file
(3 1 2) 1.384 Download cif file
(3 1 0) 1.384 Download cif file
(1 1 3) 1.385 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) 1.402 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
(2 3 0) 1.428 Download cif file
(2 1 3) 1.429 Download cif file
(2 3 3) 1.43 Download cif file
(0 3 1) 1.433 Download cif file
(2 3 2) 1.436 Download cif file
(3 2 1) 1.437 Download cif file
(1 0 0) 1.439 Download cif file
(3 2 3) 1.442 Download cif file
(1 3 2) 1.446 Download cif file
(3 1 1) 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) 1.454 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) 1.458 Download cif file
(2 1 2) 1.462 Download cif file
(1 2 3) 1.468 Download cif file
(0 1 0) 1.474 Download cif file
(2 2 3) 1.474 Download cif file
(0 2 1) 1.482 Download cif file
(3 2 2) 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 1 2) 1.555 Download cif file
(1 0 3) 1.557 Download cif file
(2 1 1) 1.562 Download cif file
(1 2 2) 1.584 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
-0.0089374276 B1u I
-0.0065591689 B3u I
-9.31823e-05 B2u I
94.5164852334 B1g R
97.5332312174 Ag R
105.916372421 B3u I
115.271278449 Ag R
119.09139631 B2u I
126.453387668 B1g R
129.601854028 B2g R
130.392439058 Au
136.046726177 Ag R
137.528787163 B3g R
143.741679518 B3u I
154.074621848 Au
173.159304003 Au
175.503657155 B2g R
176.016836131 B1u I
177.463653683 B3g R
187.963244178 B1g R
203.587045366 B3g R
207.524929708 B3u I
210.780857209 Ag R
212.39127727 B1u I
219.375895759 B2u I
236.371883309 B2g R
246.556716642 Au
253.557538991 B2u I
256.558932011 B3u I
257.760523305 B1g R
268.367992119 B2u I
272.803249242 B3g R
273.492177827 Ag R
277.032570116 B1g R
291.990814472 Ag R
292.591808394 Au
293.318915599 B2u I
297.971986018 B1u I
298.802303917 B3u I
302.852435487 B2g R
306.140130762 B3u I
315.51187788 B3g R
323.204641565 B1g R
341.401109643 Ag R
360.529336245 B1u I
364.033384355 B2u I
389.15183726 B1g R
395.209045077 B2g R
All phonon mode at Gamma point (cm-1)
-0.0089374279
-0.0065591743
-9.34507e-05
94.5164852334
97.5332312174
105.916372421
115.271278449
119.09139631
126.453387668
129.601854028
130.392439058
136.046726177
137.528787163
143.741679518
154.074621848
173.159304003
175.503657155
176.016836131
177.463653683
187.963244178
203.587045366
207.524929708
210.780857209
212.39127727
219.375895759
236.371883309
246.556716642
253.557538991
256.558932011
257.760523305
268.367992119
272.803249242
273.492177827
277.032570116
291.990814472
292.591808394
293.318915599
297.971986018
298.802303917
302.852435487
306.140130762
315.51187788
323.204641565
341.401109643
360.529336245
364.033384355
389.15183726
395.209045077

See also

Links to other databases or papers are provided below

JVASP-11975

mp-622209

Energy above hull from mp (eV): 0.0