JARVIS-FF NIST Disclaimer

Structural formula: Al3Ni5

Force-field: NiAlH_jea.eam.alloy

Space group : Cmmm

JARVIS ID: JLMP-1354

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

244.6 134.0 133.5 -0.0 0.0 0.0
134.0 237.8 112.5 0.0 0.0 0.0
133.5 112.5 242.3 -0.0 -0.0 -0.0
-0.0 0.0 -0.0 92.4 -0.0 0.0
0.0 0.0 -0.0 -0.0 115.8 -0.0
0.0 0.0 -0.0 0.0 -0.0 116.0

Bv: 165.0 GPa

Gv: 87.8 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 2 2.183 Download cif file
Al 4 2.727 Download cif file
Ni 2 2.812 Download cif file
Ni 4 2.715 Download cif file
Ni 4 2.655 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
(2 2 1) 2.032 Download cif file
(1 1 0) 2.088 Download cif file
(0 0 1) 2.154 Download cif file
(0 1 0) 2.178 Download cif file
(3 3 2) 2.211 Download cif file
(3 2 1) 2.225 Download cif file
(1 2 1) 2.29 Download cif file
(2 3 1) 2.293 Download cif file
(0 1 3) 2.296 Download cif file
(1 0 3) 2.298 Download cif file
(3 2 2) 2.305 Download cif file
(1 0 0) 2.306 Download cif file
(2 3 2) 2.312 Download cif file
(1 2 0) 2.313 Download cif file
(3 3 1) 2.319 Download cif file
(3 2 0) 2.327 Download cif file
(2 1 1) 2.344 Download cif file
(0 1 2) 2.345 Download cif file
(1 0 2) 2.345 Download cif file
(1 1 3) 2.353 Download cif file
(3 2 3) 2.362 Download cif file
(2 1 3) 2.371 Download cif file
(0 2 3) 2.378 Download cif file
(3 1 1) 2.379 Download cif file
(3 0 2) 2.379 Download cif file
(2 1 2) 2.38 Download cif file
(2 0 3) 2.381 Download cif file
(3 1 2) 2.381 Download cif file
(2 3 3) 2.381 Download cif file
(0 2 1) 2.382 Download cif file
(3 1 0) 2.389 Download cif file
(2 2 3) 2.391 Download cif file
(1 1 2) 2.392 Download cif file
(3 1 3) 2.392 Download cif file
(1 2 3) 2.395 Download cif file
(3 0 1) 2.395 Download cif file
(0 1 1) 2.398 Download cif file
(1 3 3) 2.41 Download cif file
(1 1 1) 2.413 Download cif file
(1 2 2) 2.414 Download cif file
(1 3 2) 2.419 Download cif file
(0 3 2) 2.42 Download cif file
(0 3 1) 2.426 Download cif file
(2 3 0) 2.43 Download cif file
(1 3 1) 2.455 Download cif file
(1 0 1) 2.458 Download cif file
(2 1 0) 2.46 Download cif file
(1 3 0) 2.476 Download cif file
(2 0 1) 2.559 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
-0.0095239465 None
-0.0043467017 B1u I
132.452824496 B2u I
147.369990863 B1u I
148.548800806 B3g R
162.45451084 Ag R
198.594051548 B3u I
202.331804366 B1u I
208.341572621 Au
208.422880402 B1g R
208.929977714 B3u I
211.292722558 B2u I
232.369192701 B2u I
236.492998279 B1u I
317.157009836 B3u I
320.130065714 B1u I
325.259184195 B2g R
343.421580789 B2u I
373.15142161 Ag R
376.014913946 B3g R
402.607153398 B2u I
407.526194123 B3u I
408.175855244 B1u I
All phonon mode at Gamma point (cm-1)
-0.0095239378
-0.0087400306
-0.0043466975
132.452824496
140.650836654
147.369990863
148.548800806
154.54229445
154.658690615
156.655372499
158.979542692
162.45451084
171.458372215
175.931897455
187.997730157
197.637663181
198.594051548
202.331804366
204.798833885
208.171674199
208.341572621
208.422880402
208.929977714
211.292722558
213.060512173
214.778818362
232.369192701
236.492998279
244.876507916
245.896625334
286.182835847
317.157009836
320.130065714
325.259184195
326.225316047
342.528988802
343.421580789
347.348907777
355.972540706
358.169554256
365.32114197
373.15142161
376.014913946
378.831478
382.255913673
402.607153398
407.526194123
408.175855244

See also

Links to other databases or papers are provided below

JVASP-11959

mp-16514

Energy above hull from mp (eV): 0.0