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Structural formula: Cu

Force-field: Cu1.eam.fs

Space group : P6_3/mmc

JARVIS ID: JLMP-1473

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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

216.8 131.7 96.2 -0.0 -0.0 12.3
131.7 216.8 96.2 -0.0 0.0 -0.0
96.2 96.2 305.3 -0.0 -0.0 0.0
-0.0 -0.0 -0.0 53.3 0.0 -0.0
-0.0 0.0 -0.0 0.0 53.3 0.0
12.3 -0.0 0.0 -0.0 0.0 42.5

Bv: 154.1 GPa

Gv: 57.5 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 1.034 Download cif file
Cu 2 1.048 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) 0.893 Download cif file
(3 0 1) 1.053 Download cif file
(3 0 2) 1.073 Download cif file
(1 0 3) 1.095 Download cif file
(2 0 1) 1.099 Download cif file
(2 0 3) 1.106 Download cif file
(3 1 3) 1.14 Download cif file
(3 1 0) 1.146 Download cif file
(1 0 0) 1.166 Download cif file
(3 -1 2) 1.167 Download cif file
(3 3 1) 1.168 Download cif file
(3 2 2) 1.172 Download cif file
(1 0 2) 1.173 Download cif file
(3 1 1) 1.174 Download cif file
(2 2 1) 1.175 Download cif file
(3 -1 3) 1.175 Download cif file
(2 -1 3) 1.179 Download cif file
(3 3 2) 1.181 Download cif file
(3 2 3) 1.185 Download cif file
(3 2 0) 1.186 Download cif file
(3 1 2) 1.19 Download cif file
(1 1 1) 1.191 Download cif file
(2 -1 2) 1.194 Download cif file
(2 2 3) 1.2 Download cif file
(3 -1 0) 1.2 Download cif file
(3 2 1) 1.207 Download cif file
(1 0 1) 1.209 Download cif file
(3 -1 1) 1.233 Download cif file
(1 1 0) 1.263 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
-0.0039683359 None
-0.0008561753 None
81.232682504 None
81.2466303361 None
89.2794848696 E2u
116.793138104 None
116.797078803 None
180.463698404 B2g
200.160948727 B1u
243.303693248 A2u I
All phonon mode at Gamma point (cm-1)
-0.0039683378
-0.0008561753
-0.000298306
81.232682504
81.2466303361
89.2794848696
89.2794850966
116.793138104
116.797078803
180.463698404
200.160948727
243.303693248

See also

Links to other databases or papers are provided below

JVASP-25400

mp-989695

Energy above hull from mp (eV): 0.003288245