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Structural formula: Ag

Force-field: Ag.eam.fs

Space group : R-3m

JARVIS ID: JLMP-1415

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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

167.4 97.3 71.4 4.3 -1.2 -10.1
97.3 167.4 71.4 -4.3 -0.0 -0.0
71.4 71.4 217.0 -0.0 -0.0 -0.0
4.3 -4.3 -0.0 24.0 -0.0 0.0
-1.2 -0.0 -0.0 -0.0 24.0 4.3
-10.1 -0.0 -0.0 0.0 4.3 35.1

Bv: 114.7 GPa

Gv: 37.4 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 1.023 Download cif file
Ag 6 1.03 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) 0.611 Download cif file
(1 0 1) 0.659 Download cif file
(1 0 3) 0.678 Download cif file
(2 0 3) 0.727 Download cif file
(1 0 2) 0.732 Download cif file
(1 0 0) 0.754 Download cif file
(3 0 2) 0.755 Download cif file
(3 0 1) 0.769 Download cif file
(2 0 1) 0.772 Download cif file
(3 -1 1) 0.78 Download cif file
(3 -1 0) 0.794 Download cif file
(3 2 1) 0.796 Download cif file
(3 -1 3) 0.798 Download cif file
(3 1 3) 0.8 Download cif file
(3 2 3) 0.809 Download cif file
(3 1 2) 0.812 Download cif file
(1 1 0) 0.812 Download cif file
(3 -1 2) 0.815 Download cif file
(3 1 0) 0.816 Download cif file
(3 3 1) 0.817 Download cif file
(3 2 2) 0.818 Download cif file
(2 2 1) 0.819 Download cif file
(3 3 2) 0.821 Download cif file
(3 2 0) 0.821 Download cif file
(3 1 1) 0.824 Download cif file
(1 1 1) 0.824 Download cif file
(2 2 3) 0.829 Download cif file
(2 -1 2) 0.833 Download cif file
(2 -1 3) 0.838 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
-0.0001102903 None
23.156875423 None
43.9601406687 None
59.2700963238 None
60.2620607382 None
67.2842722746 None
68.3792750298 None
117.67672473 None
137.547592023 A I+R
146.295240562 A I+R
148.154325677 None
All phonon mode at Gamma point (cm-1)
-0.0001102685
-3.8925e-06
4.1915e-06
23.156875423
23.1568769415
43.9601406687
43.9601433659
59.2700963238
59.2700963961
60.2620607382
60.2620619044
67.2842722746
68.3792750298
68.3792846253
117.67672473
137.547592023
146.295240562
148.154325677

See also

Links to other databases or papers are provided below

JVASP-25401

mp-989737

Energy above hull from mp (eV): 0.00306156666667