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Structural formula: Ni2H

Force-field: NiAlH_jea.eam.alloy

Space group : P-3m1

JARVIS ID: JLMP-1359

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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

276.8 171.0 162.2 14.8 4.3 15.3
171.0 276.8 162.2 -14.8 0.0 0.0
162.2 162.2 341.3 -0.0 0.0 -0.0
14.8 -14.8 -0.0 37.2 0.0 -0.0
4.3 0.0 0.0 0.0 37.2 14.8
15.3 0.0 -0.0 -0.0 14.8 52.9

Bv: 209.5 GPa

Gv: 52.1 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
Ni 2 1.214 Download cif file
H 1 -1.955 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) 1.575 Download cif file
(1 0 1) 1.587 Download cif file
(3 0 2) 1.652 Download cif file
(3 0 1) 1.695 Download cif file
(2 0 3) 1.702 Download cif file
(1 0 0) 1.706 Download cif file
(1 0 3) 1.802 Download cif file
(3 1 3) 1.82 Download cif file
(2 0 1) 1.841 Download cif file
(3 -1 2) 1.867 Download cif file
(1 0 2) 1.878 Download cif file
(2 -1 2) 1.883 Download cif file
(3 -1 0) 1.9 Download cif file
(3 1 2) 1.901 Download cif file
(3 -1 1) 1.901 Download cif file
(3 2 0) 1.913 Download cif file
(3 2 1) 1.921 Download cif file
(3 2 2) 1.936 Download cif file
(3 2 3) 1.944 Download cif file
(3 3 1) 1.959 Download cif file
(2 -1 3) 1.964 Download cif file
(2 2 3) 1.965 Download cif file
(3 1 0) 1.968 Download cif file
(3 1 1) 1.969 Download cif file
(2 2 1) 1.975 Download cif file
(3 3 2) 1.989 Download cif file
(1 1 1) 1.996 Download cif file
(3 -1 3) 2.031 Download cif file
(1 1 0) 2.222 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
-0.0019262053 None
-0.000904671 None
100.605983114 Eg R
269.516887129 A1g R
659.366145093 None
659.367165562 None
697.882765519 A2u I
All phonon mode at Gamma point (cm-1)
-0.0019262039
-0.000904637
-0.0008413304
100.605983114
100.605983212
269.516887129
659.366145093
659.367165562
697.882765519

See also

Links to other databases or papers are provided below

JVASP-50851

mp-753890

Energy above hull from mp (eV): 0.02186479