C6P2
MatHub2d-382-C6P2
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-61.584 |
| Free energy / atom (eV) |
-7.698 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.499 | 5.499 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.488 | 5.488 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.548 eV |
| Vacuum level |
1.080 eV |
| VBM |
-2.554 eV |
| CBM |
-2.548 eV |
| Work function |
3.628 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.548 eV |
| Vacuum level |
1.080 eV |
| VBM |
-2.554 eV |
| CBM |
-2.548 eV |
| Work function |
3.628 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
253.623 |
54.011 |
-0.000 |
| yy |
54.011 |
253.623 |
-0.000 |
| xy |
-0.000 |
-0.000 |
99.806 |
| Phonon mode at Γ point (THz) |
| -11.334 |
| -7.050 |
| -0.003 |
| -0.002 |
| 0.002 |
| 8.751 |
| 8.751 |
| 12.123 |
| 12.123 |
| 12.292 |
| 14.625 |
| 14.625 |
| 16.943 |
| 24.812 |
| 24.812 |
| 28.853 |
| 28.853 |
| 30.211 |
| 33.815 |
| 36.102 |
| 36.261 |
| 36.261 |
| 38.862 |
| 38.862 |
| Property |
Value |
| from where |
c2db-711 |
