Cl6Y2
MatHub2d-520-Cl6Y2
| Property | Value |
|---|---|
| Space group | (191, 'P6/mmm') |
| Crystal system | hexagonal |
| Magnetic | No |
| Band gap (PBE) (eV) | 4.42 |
| Free energy (eV) | -42.007 |
| Free energy / atom (eV) | -5.251 |
| a, b, c (Å): | 7.203 | 7.203 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| a, b, c (Å): | 7.205 | 7.205 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Cl6Y2
Cl6Y2
| Property | Value |
|---|---|
| Band gap | 4.42 eV |
| E-fermi | -6.441 eV |
| VBM | -6.745 eV |
| CBM | -2.330 eV |
| Free energy (eV) | -42.109 |
| Free energy / atom (eV) | -5.264 |
Cl6Y2
| Property | Value |
|---|---|
| Band gap | 4.42 eV |
| E-fermi | -6.499 eV |
| Vacuum level | 1.221 eV |
| VBM | -6.741 eV |
| CBM | -2.318 eV |
| Work function | 7.720 eV |
| Cij (N/m) | xx | yy | xy |
| xx | 24.726 | 12.931 | -0.000 |
| yy | 12.931 | 24.726 | 0.000 |
| xy | -0.000 | 0.000 | 5.898 |
| Phonon mode at Γ point (THz) |
|---|
| -1.476 |
| -0.005 |
| -0.005 |
| 0.002 |
| 0.865 |
| 1.513 |
| 1.513 |
| 2.351 |
| 3.566 |
| 3.566 |
| 4.282 |
| 4.282 |
| 5.399 |
| 5.399 |
| 5.735 |
| 5.735 |
| 6.607 |
| 6.607 |
| 7.069 |
| 7.428 |
| 7.934 |
| 7.934 |
| 8.086 |
| 9.241 |
Seebeck
p-type
n-type
Sigma
p-type
n-type
| Property | Value |
|---|---|
| from where | c2db-1342 |