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Structural formula: AlNi3

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

Space group : Pm-3m

JARVIS ID: JLMP-1258

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

238.2 166.4 166.4 0.0 -0.0 -0.0
166.4 238.2 166.4 0.0 -0.0 -0.0
166.4 166.4 238.2 0.0 0.0 0.0
0.0 0.0 0.0 130.2 -0.0 -0.0
-0.0 -0.0 0.0 -0.0 130.2 -0.0
-0.0 -0.0 0.0 -0.0 -0.0 130.2

Bv: 190.3 GPa

Gv: 92.5 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 1 3.359 Download cif file
Ni 3 2.86 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
(1 1 1) 1.969 Download cif file
(1 0 0) 2.161 Download cif file
(3 3 2) 2.191 Download cif file
(3 2 2) 2.193 Download cif file
(3 3 1) 2.262 Download cif file
(3 1 1) 2.286 Download cif file
(1 1 0) 2.314 Download cif file
(3 2 1) 2.323 Download cif file
(2 1 1) 2.346 Download cif file
(2 2 1) 2.36 Download cif file
(3 1 0) 2.368 Download cif file
(2 1 0) 2.378 Download cif file
(3 2 0) 2.412 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
-0.0051023135 T1u I
215.705064344 T2u
268.036124427 T1u I
372.781996272 T1u I
All phonon mode at Gamma point (cm-1)
-0.0051023122
-0.0051023102
-0.0051023094
215.705064344
215.705064344
268.036124427
268.036124427
372.781996272
372.781996272

See also

Links to other databases or papers are provided below

JVASP-11968

mp-2593

Energy above hull from mp (eV): 0.0