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Structural formula: Ag

Force-field: Ag.eam.alloy

Space group : R-3m

JARVIS ID: JLMP-1080

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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

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) 0.995 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) 1.019 Download cif file
(3 -1 0) 1.023 Download cif file
(3 -1 3) 1.025 Download cif file
(3 3 1) 1.026 Download cif file
(3 2 3) 1.029 Download cif file
(2 2 1) 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
(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
-8.00672e-05 None
24.1053970401 None
45.7820635513 None
59.6515652567 None
61.8545237821 None
63.0021438292 None
71.5415045945 None
109.694946453 None
143.65233758 Au I
147.046608804 Ag R
164.270865856 None
All phonon mode at Gamma point (cm-1)
-8.00617e-05
8.315e-07
3.4229e-06
24.1053970401
24.1053970403
24.1053970412
24.1053970414
45.7820635513
45.7820635516
45.7820635537
45.7820635541
59.6515652567
61.8545237821
61.8545237848
63.0021438292
63.0021438325
71.5415045945
71.5415045951
71.5415045979
71.5415045986
109.694946453
143.65233758
147.046608804
164.270865856

See also

Links to other databases or papers are provided below

JVASP-25401

mp-989737

Energy above hull from mp (eV): 0.00306156666667