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Structural formula: Cu

Force-field: CuAg.eam.alloy

Space group : P6_3/mmc

JARVIS ID: JLMP-1126

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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

207.0 120.3 85.6 -0.0 -0.0 12.5
120.3 207.0 85.6 -0.0 -0.0 0.0
85.6 85.6 226.8 0.0 -0.0 -0.0
-0.0 -0.0 0.0 38.9 -0.0 0.0
-0.0 -0.0 -0.0 -0.0 38.9 0.0
12.5 0.0 -0.0 0.0 0.0 43.3

Bv: 136.0 GPa

Gv: 47.5 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
Cu 2 1.253 Download cif file
Cu 2 1.267 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) 1.23 Download cif file
(2 0 3) 1.34 Download cif file
(2 0 1) 1.347 Download cif file
(1 0 1) 1.356 Download cif file
(3 0 2) 1.413 Download cif file
(1 0 3) 1.422 Download cif file
(3 0 1) 1.462 Download cif file
(3 1 1) 1.463 Download cif file
(3 1 3) 1.48 Download cif file
(3 -1 1) 1.493 Download cif file
(3 1 0) 1.494 Download cif file
(3 2 1) 1.495 Download cif file
(3 3 1) 1.498 Download cif file
(1 0 0) 1.5 Download cif file
(2 2 1) 1.506 Download cif file
(3 -1 3) 1.508 Download cif file
(3 -1 2) 1.513 Download cif file
(3 2 2) 1.513 Download cif file
(3 3 2) 1.514 Download cif file
(2 -1 3) 1.518 Download cif file
(3 2 3) 1.519 Download cif file
(3 2 0) 1.519 Download cif file
(1 0 2) 1.523 Download cif file
(1 1 1) 1.527 Download cif file
(3 1 2) 1.527 Download cif file
(2 2 3) 1.537 Download cif file
(3 -1 0) 1.537 Download cif file
(2 -1 2) 1.541 Download cif file
(1 1 0) 1.61 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
-0.0177548685 None
-0.0083914407 A2u I
-0.0002647719 None
75.7985987253 E2u
78.1568271653 None
78.1839764463 None
111.477579925 None
111.495312134 None
178.482077407 B1u
184.453474908 B2g
261.01841047 A2u I
All phonon mode at Gamma point (cm-1)
-0.0177548683
-0.0083914407
-0.0002647622
75.7985987253
75.7985989675
78.1568271653
78.1839764463
111.477579925
111.495312134
178.482077407
184.453474908
261.01841047

See also

Links to other databases or papers are provided below

JVASP-25400

mp-989695

Energy above hull from mp (eV): 0.003288245