I2Mg1
MatHub2d-700-I2Mg1
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 3.64 |
| Free energy (eV) | -7.732 |
| Free energy / atom (eV) | -2.577 |
| a, b, c (Å): | 4.161 | 4.161 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.200 | 4.200 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
I2Mg1
I2Mg1
| Property | Value |
|---|---|
| Band gap | 3.30 eV |
| E-fermi | -3.977 eV |
| VBM | -4.195 eV |
| CBM | -0.898 eV |
| Free energy (eV) | -7.984 |
| Free energy / atom (eV) | -2.661 |
I2Mg1
| Property | Value |
|---|---|
| Band gap | 3.64 eV |
| E-fermi | -4.292 eV |
| Vacuum level | 1.894 eV |
| VBM | -4.530 eV |
| CBM | -0.890 eV |
| Work function | 6.185 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 29.354 | 8.355 | -0.000 |
| yy | 8.355 | 29.354 | -0.000 |
| xy | -0.000 | -0.000 | 10.499 |
| Phonon mode at Γ point (THz) |
|---|
| -0.006 |
| 0.001 |
| 0.001 |
| 1.764 |
| 1.764 |
| 3.035 |
| 4.866 |
| 4.866 |
| 8.301 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | JVASP-5965 |