| Host properties | |
|---|---|
| Host chemical formula | WTe2 |
| Calculation supercell | 331 |
| Host spacegroup symbol | 187 |
| Host energy [eV] | -175.253 |
| Structural properties | |
|---|---|
| Impurity species | Lu |
| Impurity type | interstitial |
| Depth parameter | -0.004 |
| Extension factor | 1.232 |
| Defect setup position | int0 |
| Electronic properties | |
|---|---|
| Magnetic moment | 1 |
| Total energy [eV] | -175.494 |
| Formation energy [eV] | 4.211 |
| Dopant chemical potential [eV] | -4.452 |
| Total energy convergence [eV] | -0.001 |