C6Sb2
MatHub2d-383-C6Sb2
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-55.133 |
| Free energy / atom (eV) |
-6.892 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.177 | 6.177 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.164 | 6.164 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-3.276 eV |
| Vacuum level |
1.191 eV |
| VBM |
-3.281 eV |
| CBM |
-3.275 eV |
| Work function |
4.467 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-3.276 eV |
| Vacuum level |
1.191 eV |
| VBM |
-3.281 eV |
| CBM |
-3.275 eV |
| Work function |
4.467 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
99.530 |
65.794 |
0.000 |
| yy |
65.794 |
99.530 |
-0.000 |
| xy |
0.000 |
-0.000 |
16.868 |
| Phonon mode at Γ point (THz) |
| -8.799 |
| -3.501 |
| -0.003 |
| -0.003 |
| -0.001 |
| 5.066 |
| 5.066 |
| 8.294 |
| 8.294 |
| 10.342 |
| 13.321 |
| 13.321 |
| 14.383 |
| 14.383 |
| 17.659 |
| 19.825 |
| 19.825 |
| 28.242 |
| 30.767 |
| 34.418 |
| 34.418 |
| 40.164 |
| 40.877 |
| 40.877 |
| Property |
Value |
| from where |
c2db-720 |
