Host properties | |
---|---|
Host chemical formula | SnS2 |
Calculation supercell | 331 |
Host spacegroup symbol | 187 |
Host energy [eV] | -107.586 |
Structural properties | |
---|---|
Impurity species | Cl |
Impurity type | interstitial |
Depth parameter | -0.000 |
Extension factor | 1.136 |
Defect setup position | int0 |
Electronic properties | |
---|---|
Magnetic moment | 1 |
Total energy [eV] | -104.634 |
Formation energy [eV] | 4.801 |
Dopant chemical potential [eV] | -1.850 |
Total energy convergence [eV] | 0.051 |