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Structural formula: Ag

Force-field: PdAgH_HybridPd3Ag.eam.alloy

Space group : P6_3/mmc

JARVIS ID: JLMP-1367

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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

146.7 93.0 73.4 -0.0 0.0 7.8
93.0 146.7 73.4 -0.0 0.0 -0.0
73.4 73.4 159.7 -0.0 0.0 0.0
-0.0 -0.0 -0.0 25.1 -0.0 0.0
0.0 0.0 0.0 -0.0 25.1 0.0
7.8 -0.0 0.0 0.0 0.0 26.9

Bv: 103.6 GPa

Gv: 29.6 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
Ag 2 1.086 Download cif file
Ag 2 1.092 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) 0.858 Download cif file
(2 0 3) 0.934 Download cif file
(2 0 1) 0.936 Download cif file
(1 0 1) 0.942 Download cif file
(3 0 2) 0.98 Download cif file
(1 0 3) 0.988 Download cif file
(3 1 1) 1.012 Download cif file
(3 0 1) 1.013 Download cif file
(1 1 0) 1.021 Download cif file
(3 1 3) 1.024 Download cif file
(3 -1 1) 1.032 Download cif file
(3 1 0) 1.032 Download cif file
(3 2 1) 1.033 Download cif file
(3 3 1) 1.034 Download cif file
(1 0 0) 1.039 Download cif file
(2 2 1) 1.04 Download cif file
(3 -1 3) 1.043 Download cif file
(3 -1 2) 1.045 Download cif file
(3 2 2) 1.045 Download cif file
(3 3 2) 1.045 Download cif file
(2 -1 3) 1.047 Download cif file
(3 2 0) 1.049 Download cif file
(3 2 3) 1.049 Download cif file
(1 0 2) 1.054 Download cif file
(1 1 1) 1.054 Download cif file
(3 1 2) 1.054 Download cif file
(3 -1 0) 1.06 Download cif file
(2 2 3) 1.06 Download cif file
(2 -1 2) 1.062 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
-2.2856e-05 None
49.6791882626 E2u
50.7212596635 E2g R
72.1850110789 E1u I
117.710440147 B1u
121.760261877 B2g
165.625359657 A2u I
All phonon mode at Gamma point (cm-1)
-2.28591e-05
-2.24686e-05
-8.1977e-06
49.6791882626
50.7212596635
50.7212596642
72.1850110789
72.1850110793
117.710440147
121.760261877
165.625359657

See also

Links to other databases or papers are provided below

JVASP-25341

mp-8566

Energy above hull from mp (eV): 0.0054020775