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Structural formula: HPd

Force-field: PdH_Zhou_June29_2007_2.set

Space group : Fm-3m

JARVIS ID: JLMP-1751

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

244.6 191.4 191.4 0.0 -0.0 0.0
191.4 244.6 191.4 0.0 -0.0 -0.0
191.4 191.4 244.6 0.0 -0.0 0.0
0.0 0.0 0.0 25.9 0.0 -0.0
-0.0 -0.0 -0.0 0.0 25.9 -0.0
0.0 -0.0 0.0 -0.0 -0.0 25.9

Bv: 209.1 GPa

Gv: 26.2 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
H 4 -1.625 Download cif file
Pd 4 0.281 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 0) 0.525 Download cif file
(3 1 0) 0.549 Download cif file
(1 1 0) 0.558 Download cif file
(3 3 2) 0.565 Download cif file
(1 1 1) 0.603 Download cif file
(3 2 0) 0.609 Download cif file
(3 3 1) 0.617 Download cif file
(2 1 0) 0.62 Download cif file
(3 2 2) 0.637 Download cif file
(2 1 1) 0.66 Download cif file
(2 2 1) 0.684 Download cif file
(3 1 1) 0.705 Download cif file
(3 2 1) 0.76 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
-0.000811059 T1u I
312.795716059 T1u I
All phonon mode at Gamma point (cm-1)
-0.0008110925
-0.0008110639
-0.0008110514
69.5688304694
121.431078701
312.795716059
434.837834173
518.725546692

See also

Links to other databases or papers are provided below

JVASP-18399

mp-24289

Energy above hull from mp (eV): 0.0