JARVIS-FF NIST Disclaimer

Structural formula: Al3Ni5

Force-field: NiAl.eam.alloy

Space group : Cmmm

JARVIS ID: JLMP-1332

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

260.4 206.4 202.3 -0.0 -0.0 -0.0
206.4 400.7 67.3 0.0 -0.0 -0.0
202.3 67.3 411.5 -0.0 -0.0 -0.0
-0.0 0.0 -0.0 31.2 0.0 -0.0
-0.0 -0.0 -0.0 0.0 166.9 0.0
-0.0 -0.0 -0.0 -0.0 0.0 168.8

Bv: 225.0 GPa

Gv: 113.2 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 2.129 Download cif file
Al 4 2.285 Download cif file
Ni 2 2.578 Download cif file
Ni 4 2.676 Download cif file
Ni 4 2.631 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) 1.352 Download cif file
(0 1 0) 1.373 Download cif file
(0 1 3) 1.493 Download cif file
(3 3 1) 1.519 Download cif file
(3 3 2) 1.524 Download cif file
(0 1 2) 1.553 Download cif file
(1 1 0) 1.575 Download cif file
(1 0 3) 1.577 Download cif file
(2 1 1) 1.588 Download cif file
(2 3 1) 1.602 Download cif file
(1 0 0) 1.604 Download cif file
(3 2 1) 1.605 Download cif file
(1 3 0) 1.62 Download cif file
(3 1 1) 1.625 Download cif file
(1 1 2) 1.626 Download cif file
(3 2 2) 1.632 Download cif file
(1 1 3) 1.642 Download cif file
(1 0 2) 1.645 Download cif file
(2 1 3) 1.658 Download cif file
(2 0 3) 1.667 Download cif file
(0 1 1) 1.672 Download cif file
(2 1 0) 1.675 Download cif file
(0 3 1) 1.677 Download cif file
(2 3 0) 1.678 Download cif file
(3 2 0) 1.678 Download cif file
(2 0 1) 1.679 Download cif file
(2 3 2) 1.68 Download cif file
(2 3 3) 1.687 Download cif file
(0 2 3) 1.688 Download cif file
(3 1 3) 1.689 Download cif file
(3 0 2) 1.691 Download cif file
(2 1 2) 1.692 Download cif file
(1 2 0) 1.693 Download cif file
(1 1 1) 1.695 Download cif file
(0 3 2) 1.698 Download cif file
(3 1 2) 1.706 Download cif file
(1 2 1) 1.706 Download cif file
(1 3 2) 1.712 Download cif file
(3 0 1) 1.716 Download cif file
(1 2 2) 1.719 Download cif file
(3 2 3) 1.724 Download cif file
(1 2 3) 1.735 Download cif file
(1 3 3) 1.753 Download cif file
(1 0 1) 1.764 Download cif file
(3 1 0) 1.778 Download cif file
(1 3 1) 1.794 Download cif file
(2 2 3) 1.812 Download cif file
(0 2 1) 1.891 Download cif file
(2 2 1) 2.08 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
-0.006935288 B1u I
-0.0056590911 None
98.9291059141 B3u I
99.1403215118 B1u I
137.693871715 B2u I
149.61139105 B1u I
158.265749466 Ag R
185.578981595 B3g R
221.403116266 B1g R
229.114033936 B3u I
230.551553171 Au
237.081224368 B2u I
249.463867725 B2u I
282.455996817 B1u I
353.171455307 B2g R
356.395508293 B2u I
395.690290172 B1u I
397.490946853 B3u I
398.241413777 B2u I
398.840088008 Ag R
439.504932094 B3g R
444.939909169 B3u I
445.498917127 B1u I
All phonon mode at Gamma point (cm-1)
-0.0069352864
-0.0056590844
-0.005516105
65.3591072113
84.2119524962
98.9291059141
99.1403215118
137.693871715
149.61139105
158.265749466
165.212385915
184.700705152
185.578981595
199.595617031
217.177147869
219.457615088
221.324237667
221.403116266
226.216351171
227.361982888
229.114033936
230.551553171
231.033851777
231.065256644
231.894721675
232.418860404
237.081224368
238.644568774
249.463867725
282.455996817
331.763913288
347.814624374
353.171455307
354.27569346
355.478165537
356.395508293
357.515900226
392.799839011
395.690290172
397.490946853
398.241413777
398.840088008
411.758723534
425.862445503
428.301077061
439.504932094
444.939909169
445.498917127

See also

Links to other databases or papers are provided below

JVASP-11959

mp-16514

Energy above hull from mp (eV): 0.0