Cl6Os2
MatHub2d-494-Cl6Os2
| Property | Value |
|---|---|
| Space group | (162, 'P-31m') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 1.08 |
| Free energy (eV) | -31.498 |
| Free energy / atom (eV) | -3.937 |
| a, b, c (Å): | 6.059 | 6.059 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.155 | 6.155 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl6Os2
Cl6Os2
| Property | Value |
|---|---|
| Band gap | 1.53 eV |
| E-fermi | -4.562 eV |
| VBM | -4.779 eV |
| CBM | -3.245 eV |
| Free energy (eV) | -32.765 |
| Free energy / atom (eV) | -4.096 |
Cl6Os2
| Property | Value |
|---|---|
| Band gap | 1.08 eV |
| E-fermi | -4.282 eV |
| Vacuum level | 1.536 eV |
| VBM | -4.570 eV |
| CBM | -3.493 eV |
| Work function | 5.818 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 20.176 | 10.526 | 0.000 |
| yy | 10.526 | 20.176 | -0.000 |
| xy | 0.000 | -0.000 | 4.825 |
| Phonon mode at Γ point (THz) |
|---|
| -0.002 |
| -0.002 |
| -0.001 |
| 2.326 |
| 2.326 |
| 3.352 |
| 3.457 |
| 3.620 |
| 3.620 |
| 4.821 |
| 4.821 |
| 4.891 |
| 7.025 |
| 7.103 |
| 7.103 |
| 7.311 |
| 7.311 |
| 7.604 |
| 7.910 |
| 7.910 |
| 8.363 |
| 8.363 |
| 8.629 |
| 8.748 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1166 |