Host properties
Host chemical formula MoS2
Calculation supercell 441
Host spacegroup symbol 187
Host energy [eV] -350.565
Structural properties
Impurity species Tc
Impurity type adsorbate
Depth parameter 2.500
Extension factor 0.970
Defect setup position ads0
Electronic properties
Magnetic moment 5
Total energy [eV] -354.863
Formation energy [eV] 6.043
Dopant chemical potential [eV] -10.342
Total energy convergence [eV] -0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 12.736 0.000 0.000 Yes
2 -6.368 11.030 0.000 Yes
3 0.000 0.000 18.127 No
Lengths [Å] 12.736 12.736 18.127
Angles [°] 90.000 90.000 120.000
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
Creative Commons License