Cl6Mn2
MatHub2d-486-Cl6Mn2
| Property | Value |
|---|---|
| Space group | (162, 'P-31m') |
| Crystal system | hexagonal |
| Magnetic | Yes |
| Band gap (PBE) (eV) | 1.50 |
| Free energy (eV) | -30.410 |
| Free energy / atom (eV) | -3.801 |
| a, b, c (Å): | 5.901 | 5.901 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 6.015 | 6.015 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl6Mn2
Cl6Mn2
| Property | Value |
|---|---|
| Band gap | 0.01 eV |
| E-fermi | -5.165 eV |
| VBM | -5.165 eV |
| CBM | -5.160 eV |
| Free energy (eV) | -32.527 |
| Free energy / atom (eV) | -4.066 |
Cl6Mn2
| Property | Value |
|---|---|
| Band gap | 1.50 eV |
| E-fermi | -4.984 eV |
| Vacuum level | 1.555 eV |
| VBM | -5.332 eV |
| CBM | -3.832 eV |
| Work function | 6.539 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 28.915 | 2.607 | -0.000 |
| yy | 2.607 | 28.915 | -0.000 |
| xy | -0.000 | -0.000 | 13.154 |
| Phonon mode at Γ point (THz) |
|---|
| -0.011 |
| -0.010 |
| -0.001 |
| 3.271 |
| 3.271 |
| 3.706 |
| 4.588 |
| 4.644 |
| 4.644 |
| 5.022 |
| 5.022 |
| 5.117 |
| 5.950 |
| 5.950 |
| 6.197 |
| 6.197 |
| 7.322 |
| 7.371 |
| 7.371 |
| 7.379 |
| 7.741 |
| 7.741 |
| 7.770 |
| 8.229 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1151 |