| Host properties | |
|---|---|
| Host chemical formula | WSe2 |
| Calculation supercell | 441 |
| Host spacegroup symbol | 187 |
| Host energy [eV] | -346.788 |
| Structural properties | |
|---|---|
| Impurity species | Ir |
| Impurity type | interstitial |
| Depth parameter | -0.001 |
| Extension factor | 1.246 |
| Defect setup position | int0 |
| Electronic properties | |
|---|---|
| Magnetic moment | 1 |
| Total energy [eV] | -335.489 |
| Formation energy [eV] | 20.157 |
| Dopant chemical potential [eV] | -8.857 |
| Total energy convergence [eV] | 0.253 |