I2Re1
MatHub2d-718-I2Re1
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 0.76 |
| Free energy (eV) | -11.246 |
| Free energy / atom (eV) | -3.749 |
| a, b, c (Å): | 4.080 | 4.080 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.154 | 4.154 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
I2Re1
I2Re1
| Property | Value |
|---|---|
| Band gap | 0.76 eV |
| E-fermi | -2.097 eV |
| Vacuum level | 2.905 eV |
| VBM | -2.307 eV |
| CBM | -1.550 eV |
| Work function | 5.003 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 48.775 | 22.860 | 0.000 |
| yy | 22.860 | 48.775 | 0.000 |
| xy | 0.000 | 0.000 | 12.957 |
| Phonon mode at Γ point (THz) |
|---|
| -0.003 |
| -0.001 |
| -0.001 |
| 2.990 |
| 3.140 |
| 3.140 |
| 3.802 |
| 4.543 |
| 4.543 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-924 |