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Structural formula: Co

Force-field: Mishin_updated-Ni-Al-Co-2013.eam.alloy

Space group : P-1

JARVIS ID: JLMP-1289

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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

273.3 190.8 112.0 54.7 -14.0 -13.2
190.8 277.6 111.7 -55.0 -1.0 1.2
112.0 111.7 365.3 -0.3 0.0 -0.1
54.7 -55.0 -0.3 50.3 -0.1 -0.7
-14.0 -1.0 0.0 -0.1 50.4 53.7
-13.2 1.2 -0.1 -0.7 53.7 45.9

Bv: 193.9 GPa

Gv: 62.8 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
Co 2 0.446 Download cif file
Co 2 1.293 Download cif file
Co 2 0.738 Download cif file
Co 2 0.641 Download cif file
Co 2 0.168 Download cif file
Co 2 0.552 Download cif file
Co 2 0.451 Download cif file
Co 2 1.363 Download cif file
Co 2 0.769 Download cif file
Co 2 1.32 Download cif file
Co 2 1.269 Download cif file
Co 2 0.782 Download cif file
Co 2 0.844 Download cif file
Co 2 1.432 Download cif file
Co 2 0.222 Download cif file
Co 2 0.925 Download cif file
Co 2 0.457 Download cif file
Co 2 0.119 Download cif file
Co 2 0.458 Download cif file
Co 2 0.925 Download cif file
Co 2 0.887 Download cif file
Co 2 0.477 Download cif file
Co 2 1.304 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
(1 0 2) 1.763 Download cif file
(0 1 1) 1.855 Download cif file
(1 -1 1) 2.176 Download cif file
(0 1 2) 2.325 Download cif file
(2 3 0) 2.336 Download cif file
(0 1 3) 2.337 Download cif file
(2 -3 0) 2.337 Download cif file
(1 2 0) 2.339 Download cif file
(2 1 0) 2.339 Download cif file
(1 -2 1) 2.341 Download cif file
(3 -2 0) 2.344 Download cif file
(0 0 1) 2.349 Download cif file
(3 2 0) 2.362 Download cif file
(1 -3 0) 2.366 Download cif file
(2 -1 1) 2.367 Download cif file
(3 -3 1) 2.376 Download cif file
(1 -2 2) 2.388 Download cif file
(0 1 0) 2.389 Download cif file
(1 0 0) 2.391 Download cif file
(3 -1 0) 2.421 Download cif file
(1 3 0) 2.429 Download cif file
(2 -1 2) 2.439 Download cif file
(3 0 2) 2.447 Download cif file
(1 -3 2) 2.456 Download cif file
(3 0 1) 2.468 Download cif file
(1 -1 0) 2.468 Download cif file
(1 -2 3) 2.492 Download cif file
(3 1 0) 2.497 Download cif file
(2 -1 3) 2.505 Download cif file
(2 0 3) 2.514 Download cif file
(0 2 1) 2.52 Download cif file
(2 -3 3) 2.526 Download cif file
(0 3 2) 2.528 Download cif file
(3 -1 2) 2.53 Download cif file
(2 -2 1) 2.534 Download cif file
(2 0 1) 2.535 Download cif file
(3 -1 1) 2.539 Download cif file
(3 -3 2) 2.541 Download cif file
(1 -1 2) 2.556 Download cif file
(2 -3 1) 2.556 Download cif file
(3 3 1) 2.557 Download cif file
(0 2 3) 2.567 Download cif file
(2 -3 2) 2.576 Download cif file
(3 -2 2) 2.585 Download cif file
(1 0 3) 2.588 Download cif file
(3 -2 1) 2.594 Download cif file
(2 -2 3) 2.597 Download cif file
(2 3 1) 2.605 Download cif file
(1 -3 1) 2.609 Download cif file
(1 -1 3) 2.612 Download cif file
(2 2 1) 2.613 Download cif file
(1 2 2) 2.613 Download cif file
(3 -2 3) 2.616 Download cif file
(3 2 1) 2.617 Download cif file
(1 3 3) 2.62 Download cif file
(1 3 1) 2.631 Download cif file
(3 -1 3) 2.635 Download cif file
(1 -3 3) 2.644 Download cif file
(0 3 1) 2.646 Download cif file
(1 2 3) 2.649 Download cif file
(1 1 2) 2.659 Download cif file
(1 1 3) 2.662 Download cif file
(1 2 1) 2.667 Download cif file
(3 2 3) 2.668 Download cif file
(3 3 2) 2.674 Download cif file
(1 1 1) 2.678 Download cif file
(2 1 3) 2.68 Download cif file
(2 3 2) 2.683 Download cif file
(3 1 3) 2.684 Download cif file
(2 3 3) 2.698 Download cif file
(3 1 1) 2.701 Download cif file
(2 2 3) 2.705 Download cif file
(2 1 2) 2.706 Download cif file
(1 0 1) 2.707 Download cif file
(3 2 2) 2.715 Download cif file
(2 1 1) 2.717 Download cif file
(3 1 2) 2.717 Download cif file
(1 3 2) 2.742 Download cif file
(1 1 0) 2.746 Download cif file
(1 -2 0) 2.78 Download cif file
(2 -1 0) 2.804 Download cif file

See also

Links to other databases or papers are provided below

None

mp-669382

Energy above hull from mp (eV): 0.119706623696