| 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 |