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Structural formula: Mg

Force-field: Mg.set

Space group : P6_3/mmc

JARVIS ID: JLMP-1729

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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

56.5 28.3 19.9 0.0 0.0 4.1
28.3 56.4 19.9 0.0 -0.0 -0.0
19.9 19.9 67.7 0.0 -0.0 -0.0
0.0 0.0 0.0 13.5 0.0 0.0
0.0 -0.0 -0.0 0.0 13.5 -0.0
4.1 -0.0 -0.0 0.0 -0.0 14.1

Bv: 35.2 GPa

Gv: 15.7 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
Mg 2 0.652 Download cif file
Mg 2 0.65 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) 0.375 Download cif file
(2 0 3) 0.407 Download cif file
(2 0 1) 0.408 Download cif file
(1 0 1) 0.412 Download cif file
(3 0 2) 0.43 Download cif file
(1 0 3) 0.433 Download cif file
(3 1 1) 0.447 Download cif file
(3 0 1) 0.448 Download cif file
(3 1 3) 0.451 Download cif file
(3 -1 1) 0.456 Download cif file
(3 1 0) 0.456 Download cif file
(3 3 1) 0.457 Download cif file
(1 0 0) 0.458 Download cif file
(3 2 1) 0.459 Download cif file
(2 2 1) 0.46 Download cif file
(3 -1 3) 0.46 Download cif file
(3 -1 2) 0.462 Download cif file
(3 2 2) 0.464 Download cif file
(3 3 2) 0.464 Download cif file
(3 2 3) 0.464 Download cif file
(3 2 0) 0.464 Download cif file
(1 0 2) 0.465 Download cif file
(2 -1 3) 0.465 Download cif file
(1 1 1) 0.466 Download cif file
(3 1 2) 0.467 Download cif file
(3 -1 0) 0.47 Download cif file
(2 -1 2) 0.471 Download cif file
(2 2 3) 0.472 Download cif file
(1 1 0) 0.493 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
-0.1620834774 A2u I
-0.1083246296 None
-2.30077e-05 None
77.1705504995 None
78.4629951601 None
79.477780404 E2u
111.053424269 None
111.161835317 None
177.316130201 B2g
180.227955687 B1u
254.598081957 A2u I
All phonon mode at Gamma point (cm-1)
-0.1620834774
-0.1083246296
-2.28607e-05
77.1705504995
78.4629951601
79.477780404
79.4779205271
111.053424269
111.161835317
177.316130201
180.227955687
254.598081957

See also

Links to other databases or papers are provided below

JVASP-25377

mp-973364

Energy above hull from mp (eV): 0.0107701075