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Structural formula: Ag

Force-field: PdAgH_MorsePd3Ag.eam.alloy

Space group : R-3m

JARVIS ID: JLMP-1387

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

147.7 92.4 74.0 4.9 -1.4 -8.0
92.4 147.7 74.0 -4.9 -0.0 -0.0
74.0 74.0 159.6 0.0 -0.0 0.0
4.9 -4.9 0.0 25.3 0.0 -0.0
-1.4 -0.0 -0.0 0.0 25.3 4.9
-8.0 -0.0 0.0 -0.0 4.9 27.6

Bv: 104.0 GPa

Gv: 29.9 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 3 1.086 Download cif file
Ag 6 1.083 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) 0.856 Download cif file
(1 0 1) 0.908 Download cif file
(1 0 3) 0.912 Download cif file
(2 0 3) 0.966 Download cif file
(1 0 2) 0.968 Download cif file
(3 0 2) 0.993 Download cif file
(1 0 0) 0.998 Download cif file
(3 0 1) 1.006 Download cif file
(2 0 1) 1.009 Download cif file
(3 -1 1) 1.011 Download cif file
(3 2 1) 1.019 Download cif file
(1 1 0) 1.02 Download cif file
(3 -1 3) 1.025 Download cif file
(3 3 1) 1.026 Download cif file
(2 2 1) 1.029 Download cif file
(3 2 3) 1.029 Download cif file
(3 1 3) 1.03 Download cif file
(3 3 2) 1.031 Download cif file
(3 2 2) 1.037 Download cif file
(1 1 1) 1.038 Download cif file
(3 2 0) 1.039 Download cif file
(3 -1 2) 1.04 Download cif file
(3 1 2) 1.041 Download cif file
(3 1 0) 1.043 Download cif file
(3 -1 0) 1.043 Download cif file
(2 2 3) 1.045 Download cif file
(3 1 1) 1.05 Download cif file
(2 -1 2) 1.05 Download cif file
(2 -1 3) 1.058 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
-7.64579e-05 None
24.1053574678 None
45.7817645952 None
59.6514271465 None
61.8539729278 None
63.0012180393 None
71.5404240988 None
109.694346588 None
143.651283809 A I+R
147.04552002 A I+R
164.269580924 None
All phonon mode at Gamma point (cm-1)
-7.64567e-05
-1.5734e-06
4.7085e-06
24.1053574678
24.105357468
24.1053574691
24.1053574693
45.7817645952
45.7817645957
45.7817645977
45.7817645982
59.6514271465
61.8539729278
61.8539729314
63.0012180393
63.0012180426
71.5404240988
71.5404240997
71.5404241026
71.5404241035
109.694346588
143.651283809
147.04552002
164.269580924

See also

Links to other databases or papers are provided below

JVASP-25401

mp-989737

Energy above hull from mp (eV): 0.00306156666667