Cu1O2
MatHub2d-571-Cu1O2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-11.156 |
| Free energy / atom (eV) |
-3.719 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.956 | 2.956 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.933 | 2.933 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-6.608 eV |
| Vacuum level |
0.965 eV |
| VBM |
-6.622 eV |
| CBM |
-6.606 eV |
| Work function |
7.573 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-6.608 eV |
| Vacuum level |
0.965 eV |
| VBM |
-6.622 eV |
| CBM |
-6.606 eV |
| Work function |
7.573 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
57.115 |
6.008 |
-0.000 |
| yy |
6.008 |
57.115 |
-0.000 |
| xy |
-0.000 |
-0.000 |
25.553 |
| Phonon mode at Γ point (THz) |
| -8.560 |
| -8.560 |
| -0.014 |
| 0.021 |
| 0.021 |
| 6.085 |
| 6.085 |
| 12.182 |
| 13.413 |
| Property |
Value |
| from where |
c2db-473 |
