Cu1O2
MatHub2d-570-Cu1O2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.169 |
| Free energy / atom (eV) |
-4.056 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.952 | 2.952 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.926 | 2.926 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-6.476 eV |
| Vacuum level |
1.626 eV |
| VBM |
-6.480 eV |
| CBM |
-6.475 eV |
| Work function |
8.102 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-6.476 eV |
| Vacuum level |
1.626 eV |
| VBM |
-6.480 eV |
| CBM |
-6.475 eV |
| Work function |
8.102 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
79.065 |
35.561 |
-0.000 |
| yy |
35.561 |
79.065 |
-0.000 |
| xy |
-0.000 |
-0.000 |
21.752 |
| Phonon mode at Γ point (THz) |
| -0.016 |
| -0.016 |
| -0.007 |
| 7.274 |
| 7.274 |
| 13.862 |
| 14.581 |
| 14.718 |
| 14.718 |
| Property |
Value |
| from where |
c2db-472 |
