Cl2Mg1
MatHub2d-418-Cl2Mg1
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 5.99 |
| Free energy (eV) | -10.776 |
| Free energy / atom (eV) | -3.592 |
| a, b, c (Å): | 3.673 | 3.673 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 3.664 | 3.664 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl2Mg1
Cl2Mg1
| Property | Value |
|---|---|
| Band gap | 5.95 eV |
| E-fermi | -6.419 eV |
| VBM | -6.669 eV |
| CBM | -0.719 eV |
| Free energy (eV) | -10.778 |
| Free energy / atom (eV) | -3.593 |
Cl2Mg1
| Property | Value |
|---|---|
| Band gap | 5.99 eV |
| E-fermi | -6.446 eV |
| Vacuum level | 1.505 eV |
| VBM | -6.678 eV |
| CBM | -0.686 eV |
| Work function | 7.952 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 39.267 | 9.947 | -0.000 |
| yy | 9.947 | 39.267 | -0.000 |
| xy | -0.000 | -0.000 | 14.660 |
| Phonon mode at Γ point (THz) |
|---|
| -0.002 |
| -0.002 |
| -0.001 |
| 4.427 |
| 4.427 |
| 6.794 |
| 7.002 |
| 7.002 |
| 11.393 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-895 |