I2V1
MatHub2d-739-I2V1
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 2.57 |
| Free energy (eV) | -12.252 |
| Free energy / atom (eV) | -4.084 |
| a, b, c (Å): | 4.126 | 4.126 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.163 | 4.163 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
I2V1
| Property | Value |
|---|---|
| Band gap | 2.52 eV |
| E-fermi | -3.175 eV |
| VBM | -3.557 eV |
| CBM | -1.038 eV |
| Free energy (eV) | -12.509 |
| Free energy / atom (eV) | -4.170 |
I2V1
| Property | Value |
|---|---|
| Band gap | 2.57 eV |
| E-fermi | -3.308 eV |
| Vacuum level | 2.626 eV |
| VBM | -3.594 eV |
| CBM | -1.021 eV |
| Work function | 5.934 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 21.491 | 5.977 | -0.000 |
| yy | 5.977 | 21.491 | -0.000 |
| xy | -0.000 | -0.000 | 7.757 |
| Phonon mode at Γ point (THz) |
|---|
| -0.009 |
| -0.009 |
| -0.007 |
| 2.065 |
| 2.065 |
| 2.969 |
| 4.606 |
| 4.606 |
| 5.218 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-952 |