Cr2O4
MatHub2d-1450-Cr2O4
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-43.157 |
| Free energy / atom (eV) |
-7.193 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.755 | 2.753 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.995 | 2.989 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.994 eV |
| Vacuum level |
1.802 eV |
| VBM |
-5.995 eV |
| CBM |
-5.991 eV |
| Work function |
7.796 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.994 eV |
| Vacuum level |
1.802 eV |
| VBM |
-5.995 eV |
| CBM |
-5.991 eV |
| Work function |
7.796 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
86.808 |
13.052 |
0.000 |
| yy |
13.052 |
100.770 |
0.000 |
| xy |
0.000 |
0.000 |
34.043 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1842 |
