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Structural formula: H2

Force-field: PdAgH_HybridPd3Ag.eam.alloy

Space group : P6_3/mmc

JARVIS ID: JLMP-1374

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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

358.0 142.7 74.0 -0.0 -0.0 31.1
142.7 358.0 74.0 -0.0 -0.0 -0.0
74.0 74.0 271.4 -0.0 -0.0 -0.0
-0.0 -0.0 -0.0 37.6 -0.0 -0.0
-0.0 -0.0 -0.0 -0.0 37.6 -0.0
31.1 -0.0 -0.0 -0.0 -0.0 107.7

Bv: 174.3 GPa

Gv: 83.0 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 -1.824 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) 0.039 Download cif file
(1 0 1) 0.103 Download cif file
(1 1 0) 0.381 Download cif file
(1 0 3) 0.498 Download cif file
(2 0 3) 0.6 Download cif file
(2 -1 2) 0.64 Download cif file
(3 -1 3) 0.792 Download cif file
(2 0 1) 0.807 Download cif file
(2 -1 3) 0.827 Download cif file
(2 2 1) 0.866 Download cif file
(3 0 1) 1.028 Download cif file
(3 0 2) 1.047 Download cif file
(3 3 1) 1.194 Download cif file
(3 -1 0) 1.321 Download cif file
(3 3 2) 1.371 Download cif file
(3 1 3) 1.426 Download cif file
(3 1 1) 1.473 Download cif file
(3 2 2) 1.48 Download cif file
(3 -1 2) 1.519 Download cif file
(3 2 1) 1.538 Download cif file
(3 -1 1) 1.562 Download cif file
(3 1 0) 1.6 Download cif file
(3 1 2) 1.669 Download cif file
(1 0 0) 1.717 Download cif file
(3 2 3) 1.731 Download cif file
(2 2 3) 1.739 Download cif file
(0 0 1) 1.78 Download cif file
(3 2 0) 1.831 Download cif file
(1 1 1) 1.843 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
-7.15719e-05 None
449.9846217 E2u
633.801610067 E2g R
763.593429671 E1g R
1376.29762965 B2g
1457.51375104 B1u
2032.18239428 A1g R
All phonon mode at Gamma point (cm-1)
-7.15031e-05
-4.17712e-05
3.25467e-05
449.9846217
449.984623756
633.801610067
633.801610607
763.593429671
763.593430416
1376.29762965
1457.51375104
2032.18239428

See also

Links to other databases or papers are provided below

JVASP-25170

mp-24504

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