C1Y2
MatHub2d-321-C1Y2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-21.879 |
| Free energy / atom (eV) |
-7.293 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.544 | 3.544 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.558 | 3.558 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.773 eV |
| Vacuum level |
1.465 eV |
| VBM |
-1.774 eV |
| CBM |
-1.773 eV |
| Work function |
3.238 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.773 eV |
| Vacuum level |
1.465 eV |
| VBM |
-1.774 eV |
| CBM |
-1.773 eV |
| Work function |
3.238 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
82.002 |
15.794 |
0.000 |
| yy |
15.794 |
82.002 |
0.000 |
| xy |
0.000 |
0.000 |
33.104 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.001 |
| -0.001 |
| 3.864 |
| 3.864 |
| 6.004 |
| 7.269 |
| 11.617 |
| 11.617 |
| Property |
Value |
| from where |
c2db-1348 |
