C2Y3
MatHub2d-378-C2Y3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-38.307 |
| Free energy / atom (eV) |
-7.661 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.615 | 3.615 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.617 | 3.617 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.071 eV |
| Vacuum level |
2.074 eV |
| VBM |
-1.074 eV |
| CBM |
-1.069 eV |
| Work function |
3.145 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.071 eV |
| Vacuum level |
2.074 eV |
| VBM |
-1.074 eV |
| CBM |
-1.069 eV |
| Work function |
3.145 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
132.730 |
38.239 |
0.000 |
| yy |
38.239 |
132.730 |
-0.000 |
| xy |
0.000 |
-0.000 |
47.246 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.001 |
| -0.001 |
| 2.159 |
| 2.159 |
| 3.944 |
| 3.944 |
| 4.288 |
| 6.851 |
| 11.663 |
| 11.663 |
| 11.686 |
| 11.686 |
| 12.744 |
| 14.611 |
| Property |
Value |
| from where |
c2db-1448 |
