Cl6Re2
MatHub2d-499-Cl6Re2
| Property | Value |
|---|---|
| Space group | (162, 'P-31m') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 1.28 |
| Free energy (eV) | -34.755 |
| Free energy / atom (eV) | -4.344 |
| a, b, c (Å): | 5.751 | 5.751 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.180 | 6.180 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl6Re2
Cl6Re2
| Property | Value |
|---|---|
| Band gap | 1.28 eV |
| E-fermi | -3.541 eV |
| Vacuum level | 1.524 eV |
| VBM | -3.904 eV |
| CBM | -2.624 eV |
| Work function | 5.065 eV |
| Cij (N/m) | xx | yy | xy |
| xx | -14.734 | -19.551 | -0.000 |
| yy | -19.551 | -14.734 | -0.000 |
| xy | -0.000 | -0.000 | 2.408 |
| Phonon mode at Γ point (THz) |
|---|
| -2.310 |
| -2.310 |
| -0.008 |
| -0.006 |
| -0.006 |
| 3.107 |
| 3.208 |
| 3.208 |
| 3.221 |
| 4.017 |
| 4.378 |
| 4.378 |
| 6.448 |
| 7.112 |
| 7.112 |
| 7.139 |
| 7.139 |
| 7.312 |
| 7.507 |
| 7.507 |
| 7.540 |
| 8.082 |
| 8.082 |
| 8.313 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1176 |