Cu2I2O2
MatHub2d-1458-Cu2I2O2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-18.690 |
| Free energy / atom (eV) |
-3.115 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.412 | 3.786 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.314 | 3.810 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.676 eV |
| Vacuum level |
2.894 eV |
| VBM |
-2.677 eV |
| CBM |
-2.676 eV |
| Work function |
5.570 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.676 eV |
| Vacuum level |
2.894 eV |
| VBM |
-2.677 eV |
| CBM |
-2.676 eV |
| Work function |
5.570 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
42.402 |
17.971 |
0.000 |
| yy |
17.971 |
97.633 |
0.000 |
| xy |
0.000 |
0.000 |
24.851 |
| Phonon mode at Γ point (THz) |
| -1.216 |
| -0.919 |
| -0.033 |
| -0.006 |
| 0.025 |
| 0.753 |
| 0.978 |
| 1.203 |
| 1.448 |
| 4.483 |
| 4.903 |
| 5.653 |
| 8.202 |
| 10.350 |
| 10.907 |
| 12.360 |
| 15.849 |
| 18.868 |
| Property |
Value |
| from where |
c2db-104 |
