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Structural formula: Ag

Force-field: Ag.set

Space group : R-3m

JARVIS ID: JLMP-1701

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

151.1 92.3 69.9 4.1 -1.2 -8.5
92.3 151.1 69.9 -4.1 -0.0 -0.0
69.9 69.9 171.4 -0.0 -0.0 -0.0
4.1 -4.1 -0.0 22.8 -0.0 -0.0
-1.2 -0.0 -0.0 -0.0 22.8 4.1
-8.5 -0.0 -0.0 -0.0 4.1 29.4

Bv: 104.2 GPa

Gv: 31.1 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 1.108 Download cif file
Ag 6 1.115 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) 0.911 Download cif file
(1 0 3) 1.013 Download cif file
(1 0 2) 1.02 Download cif file
(2 0 1) 1.036 Download cif file
(3 0 1) 1.042 Download cif file
(2 0 3) 1.047 Download cif file
(3 0 2) 1.048 Download cif file
(1 0 0) 1.049 Download cif file
(3 3 1) 1.093 Download cif file
(2 2 1) 1.096 Download cif file
(3 3 2) 1.099 Download cif file
(3 1 1) 1.1 Download cif file
(3 2 2) 1.104 Download cif file
(1 1 1) 1.105 Download cif file
(3 2 0) 1.106 Download cif file
(3 -1 2) 1.106 Download cif file
(3 1 2) 1.106 Download cif file
(3 1 0) 1.109 Download cif file
(3 2 3) 1.109 Download cif file
(3 -1 0) 1.11 Download cif file
(3 1 3) 1.112 Download cif file
(3 -1 3) 1.112 Download cif file
(2 2 3) 1.113 Download cif file
(2 -1 2) 1.12 Download cif file
(1 0 1) 1.127 Download cif file
(3 2 1) 1.127 Download cif file
(2 -1 3) 1.127 Download cif file
(3 -1 1) 1.145 Download cif file
(1 1 0) 1.174 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
-0.0002238049 None
22.6058798416 None
42.3642381238 None
56.2075545086 None
57.5311912239 None
61.1260774424 None
64.5241926446 None
112.100433447 None
145.056479602 Ag R
150.379116874 Au I
166.177146467 None
All phonon mode at Gamma point (cm-1)
-0.0002238018
-4.5927e-06
-3.7954e-06
22.6058798416
22.6058836187
42.3642381238
42.3642424418
56.2075545086
56.2075546081
57.5311912239
57.5311924302
61.1260774424
64.5241926446
64.5242125555
112.100433447
145.056479602
150.379116874
166.177146467

See also

Links to other databases or papers are provided below

JVASP-25401

mp-989737

Energy above hull from mp (eV): 0.00306156666667