| Host properties | |
|---|---|
| Host chemical formula | MoS2 |
| Calculation supercell | 441 |
| Host spacegroup symbol | 187 |
| Host energy [eV] | -350.565 |
| Structural properties | |
|---|---|
| Impurity species | Bi |
| Impurity type | interstitial |
| Depth parameter | -0.000 |
| Extension factor | 1.426 |
| Defect setup position | int4 |
| Electronic properties | |
|---|---|
| Magnetic moment | 1 |
| Total energy [eV] | -326.545 |
| Formation energy [eV] | 27.902 |
| Dopant chemical potential [eV] | -3.883 |
| Total energy convergence [eV] | -0.001 |