Fe2O2
MatHub2d-600-Fe2O2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-25.149 |
| Free energy / atom (eV) |
-6.287 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.890 | 2.890 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.180 | 3.180 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.274 eV |
| Vacuum level |
1.574 eV |
| VBM |
-3.279 eV |
| CBM |
-3.272 eV |
| Work function |
4.848 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.274 eV |
| Vacuum level |
1.574 eV |
| VBM |
-3.279 eV |
| CBM |
-3.272 eV |
| Work function |
4.848 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
81.578 |
33.227 |
0.000 |
| yy |
33.227 |
81.578 |
0.000 |
| xy |
0.000 |
0.000 |
24.176 |
| Phonon mode at Γ point (THz) |
| -0.008 |
| 0.000 |
| 0.000 |
| 2.405 |
| 2.405 |
| 3.092 |
| 11.755 |
| 11.784 |
| 12.739 |
| 12.739 |
| 12.842 |
| 12.842 |
| Property |
Value |
| from where |
c2db-1619 |
