C2O2Y3
MatHub2d-370-C2O2Y3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-58.422 |
| Free energy / atom (eV) |
-8.346 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.783 | 3.783 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.791 | 3.791 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.405 eV |
| Vacuum level |
2.059 eV |
| VBM |
-0.405 eV |
| CBM |
-0.405 eV |
| Work function |
2.464 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.405 eV |
| Vacuum level |
2.059 eV |
| VBM |
-0.405 eV |
| CBM |
-0.405 eV |
| Work function |
2.464 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
155.946 |
143.549 |
-0.000 |
| yy |
143.549 |
155.946 |
0.000 |
| xy |
-0.000 |
0.000 |
6.198 |
| Phonon mode at Γ point (THz) |
| -0.009 |
| -0.004 |
| -0.004 |
| 1.955 |
| 1.955 |
| 3.175 |
| 3.175 |
| 3.535 |
| 5.075 |
| 10.261 |
| 10.449 |
| 10.855 |
| 10.855 |
| 11.055 |
| 11.055 |
| 13.126 |
| 13.826 |
| 13.826 |
| 17.235 |
| 17.235 |
| 24.699 |
| Property |
Value |
| from where |
c2db-1447 |
