JARVIS-FF NIST Disclaimer

Structural formula: H2

Force-field: PdH_Zhou_June29_2007_2.set

Space group : P6_3/mmc

JARVIS ID: JLMP-1743

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

347.4 139.9 71.7 0.0 0.0 30.0
139.9 347.4 71.7 0.0 -0.0 -0.0
71.7 71.7 267.8 -0.0 0.0 -0.0
0.0 0.0 -0.0 35.7 -0.0 0.0
0.0 -0.0 0.0 -0.0 35.7 0.0
30.0 -0.0 -0.0 0.0 0.0 103.8

Bv: 169.9 GPa

Gv: 80.3 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
H 4 0.658 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 0 2) 0.027 Download cif file
(1 0 1) 0.109 Download cif file
(1 0 3) 0.516 Download cif file
(2 -1 2) 0.621 Download cif file
(2 0 3) 0.694 Download cif file
(3 -1 3) 0.714 Download cif file
(2 0 1) 0.824 Download cif file
(2 -1 3) 0.893 Download cif file
(2 2 1) 0.917 Download cif file
(3 0 1) 1.046 Download cif file
(3 0 2) 1.063 Download cif file
(3 3 1) 1.232 Download cif file
(3 3 2) 1.389 Download cif file
(3 2 2) 1.408 Download cif file
(3 -1 0) 1.425 Download cif file
(3 1 3) 1.442 Download cif file
(3 -1 2) 1.448 Download cif file
(3 2 1) 1.454 Download cif file
(3 -1 1) 1.456 Download cif file
(3 1 1) 1.496 Download cif file
(2 2 3) 1.61 Download cif file
(3 1 2) 1.641 Download cif file
(1 0 0) 1.685 Download cif file
(0 0 1) 1.748 Download cif file
(1 1 0) 1.776 Download cif file
(3 2 3) 1.793 Download cif file
(3 2 0) 1.796 Download cif file
(1 1 1) 1.802 Download cif file
(3 1 0) 1.81 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
-7.84652e-05 None
442.601748107 E2u
613.329922585 E2g R
742.580422489 E1g R
1365.1994145 B2g
1448.15539824 B1u
2016.85331268 A1g R
All phonon mode at Gamma point (cm-1)
-7.50997e-05
5.33577e-05
5.93591e-05
442.601748107
442.601750576
613.329922585
613.329923388
742.580422489
742.580424113
1365.1994145
1448.15539824
2016.85331268

See also

Links to other databases or papers are provided below

JVASP-25170

mp-24504

Energy above hull from mp (eV): 4.4408920985e-16