Host properties
Host chemical formula MoSe2
Calculation supercell 441
Host spacegroup symbol 187
Host energy [eV] -320.736
Structural properties
Impurity species I
Impurity type adsorbate
Depth parameter 2.662
Extension factor 1.203
Defect setup position ads2
Electronic properties
Magnetic moment 1
Total energy [eV] -321.399
Formation energy [eV] 0.860
Dopant chemical potential [eV] -1.523
Total energy convergence [eV] -0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 13.279 0.000 0.000 Yes
2 -6.639 11.500 0.000 Yes
3 0.000 0.000 18.338 No
Lengths [Å] 13.279 13.279 18.338
Angles [°] 90.000 90.000 120.000
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
Creative Commons License