C1O2Y2
MatHub2d-312-C1O2Y2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-40.775 |
| Free energy / atom (eV) |
-8.155 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.564 | 3.564 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.571 | 3.571 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.319 eV |
| Vacuum level |
2.326 eV |
| VBM |
-3.323 eV |
| CBM |
-3.318 eV |
| Work function |
5.644 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.319 eV |
| Vacuum level |
2.326 eV |
| VBM |
-3.323 eV |
| CBM |
-3.318 eV |
| Work function |
5.644 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
122.472 |
63.304 |
-0.000 |
| yy |
63.304 |
122.472 |
0.000 |
| xy |
-0.000 |
0.000 |
29.584 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| 0.001 |
| 0.001 |
| 1.963 |
| 1.963 |
| 3.270 |
| 8.740 |
| 8.740 |
| 11.161 |
| 11.852 |
| 11.852 |
| 11.927 |
| 12.518 |
| 12.518 |
| 13.034 |
| Property |
Value |
| from where |
c2db-1347 |
