Cl6Re2
MatHub2d-500-Cl6Re2
| Property | Value |
|---|---|
| Space group | (189, 'P-62m') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 1.42 |
| Free energy (eV) | -32.932 |
| Free energy / atom (eV) | -4.117 |
| a, b, c (Å): | 5.674 | 5.674 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.275 | 6.275 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl6Re2
Cl6Re2
| Property | Value |
|---|---|
| Band gap | 1.55 eV |
| E-fermi | -3.772 eV |
| VBM | -4.092 eV |
| CBM | -2.540 eV |
| Free energy (eV) | -34.963 |
| Free energy / atom (eV) | -4.370 |
Cl6Re2
| Property | Value |
|---|---|
| Band gap | 1.42 eV |
| E-fermi | -3.607 eV |
| Vacuum level | 1.458 eV |
| VBM | -3.930 eV |
| CBM | -2.506 eV |
| Work function | 5.065 eV |
| Cij (N/m) | xx | yy | xy |
| xx | -16.880 | -36.553 | -0.000 |
| yy | -36.553 | -16.880 | -0.000 |
| xy | -0.000 | -0.000 | 9.837 |
| Phonon mode at Γ point (THz) |
|---|
| -2.475 |
| -2.060 |
| -2.060 |
| -0.003 |
| -0.002 |
| -0.002 |
| 2.906 |
| 3.198 |
| 3.198 |
| 3.620 |
| 4.676 |
| 4.676 |
| 5.426 |
| 5.426 |
| 5.572 |
| 6.239 |
| 6.239 |
| 6.761 |
| 6.761 |
| 7.238 |
| 7.238 |
| 7.388 |
| 7.747 |
| 8.580 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1303 |