Cl6Os2
MatHub2d-493-Cl6Os2
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-28.427 |
| Free energy / atom (eV) |
-3.553 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.491 | 6.491 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.513 | 6.513 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.420 eV |
| Vacuum level |
1.334 eV |
| VBM |
-3.421 eV |
| CBM |
-3.418 eV |
| Work function |
4.754 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.420 eV |
| Vacuum level |
1.334 eV |
| VBM |
-3.421 eV |
| CBM |
-3.418 eV |
| Work function |
4.754 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
39.507 |
23.163 |
0.000 |
| yy |
23.163 |
39.507 |
-0.000 |
| xy |
0.000 |
-0.000 |
8.172 |
| Phonon mode at Γ point (THz) |
| -6.018 |
| -0.005 |
| 0.001 |
| 0.001 |
| 1.254 |
| 2.612 |
| 2.779 |
| 2.779 |
| 3.399 |
| 3.399 |
| 3.715 |
| 3.715 |
| 4.263 |
| 4.579 |
| 4.579 |
| 5.223 |
| 5.223 |
| 6.683 |
| 7.220 |
| 7.220 |
| 7.636 |
| 7.636 |
| 8.782 |
| 9.207 |
| Property |
Value |
| from where |
c2db-1290 |
