I6Re2
MatHub2d-769-I6Re2
| Property | Value |
|---|---|
| Space group | (162, 'P-31m') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 1.09 |
| Free energy (eV) | -28.021 |
| Free energy / atom (eV) | -3.503 |
| a, b, c (Å): | 6.987 | 6.987 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 7.045 | 7.045 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
I6Re2
I6Re2
| Property | Value |
|---|---|
| Band gap | 1.09 eV |
| E-fermi | -2.791 eV |
| Vacuum level | 1.957 eV |
| VBM | -3.070 eV |
| CBM | -1.982 eV |
| Work function | 4.748 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 11.007 | -5.722 | 0.000 |
| yy | -5.722 | 11.007 | 0.000 |
| xy | 0.000 | 0.000 | 8.364 |
| Phonon mode at Γ point (THz) |
|---|
| -0.001 |
| -0.001 |
| 0.000 |
| 1.257 |
| 1.257 |
| 1.726 |
| 1.887 |
| 1.887 |
| 1.971 |
| 2.322 |
| 2.418 |
| 2.418 |
| 3.095 |
| 3.095 |
| 3.269 |
| 3.269 |
| 3.360 |
| 3.650 |
| 3.682 |
| 3.682 |
| 4.152 |
| 4.369 |
| 4.439 |
| 4.439 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1177 |