| Host properties | |
|---|---|
| Host chemical formula | WTe2 |
| Calculation supercell | 331 |
| Host spacegroup symbol | 187 |
| Host energy [eV] | -175.253 |
| Structural properties | |
|---|---|
| Impurity species | Hg |
| Impurity type | adsorbate |
| Depth parameter | 3.093 |
| Extension factor | 1.180 |
| Defect setup position | ads0 |
| Electronic properties | |
|---|---|
| Magnetic moment | 0 |
| Total energy [eV] | -175.269 |
| Formation energy [eV] | 0.167 |
| Dopant chemical potential [eV] | -0.184 |
| Total energy convergence [eV] | -0.000 |