Cl2Sr1
MatHub2d-447-Cl2Sr1
| Property | Value |
|---|---|
| Space group | (164, 'P-3m1') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 5.76 |
| Free energy (eV) | -12.637 |
| Free energy / atom (eV) | -4.212 |
| a, b, c (Å): | 4.463 | 4.463 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 4.448 | 4.448 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl2Sr1
Cl2Sr1
| Property | Value |
|---|---|
| Band gap | 5.75 eV |
| E-fermi | -6.353 eV |
| VBM | -6.698 eV |
| CBM | -0.947 eV |
| Free energy (eV) | -12.727 |
| Free energy / atom (eV) | -4.242 |
Cl2Sr1
| Property | Value |
|---|---|
| Band gap | 5.76 eV |
| E-fermi | -6.426 eV |
| Vacuum level | 1.225 eV |
| VBM | -6.688 eV |
| CBM | -0.929 eV |
| Work function | 7.651 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 21.588 | 5.039 | 0.000 |
| yy | 5.039 | 21.588 | 0.000 |
| xy | 0.000 | 0.000 | 8.275 |
| Phonon mode at Γ point (THz) |
|---|
| -0.001 |
| -0.001 |
| -0.001 |
| 4.438 |
| 4.438 |
| 4.711 |
| 4.711 |
| 4.813 |
| 6.048 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-939 |