| Host properties | |
|---|---|
| Host chemical formula | MoSe2 |
| Calculation supercell | 441 |
| Host spacegroup symbol | 187 |
| Host energy [eV] | -320.736 |
| Structural properties | |
|---|---|
| Impurity species | Ru |
| Impurity type | adsorbate |
| Depth parameter | 1.648 |
| Extension factor | 0.874 |
| Defect setup position | ads1 |
| Electronic properties | |
|---|---|
| Magnetic moment | 2 |
| Total energy [eV] | -325.762 |
| Formation energy [eV] | 4.216 |
| Dopant chemical potential [eV] | -9.242 |
| Total energy convergence [eV] | -0.000 |