Cr3O8
MatHub2d-566-Cr3O8
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-70.225 |
| Free energy / atom (eV) |
-6.384 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.630 | 5.630 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.698 | 5.698 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-6.785 eV |
| Vacuum level |
0.966 eV |
| VBM |
-6.785 eV |
| CBM |
-6.784 eV |
| Work function |
7.751 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-6.785 eV |
| Vacuum level |
0.966 eV |
| VBM |
-6.785 eV |
| CBM |
-6.784 eV |
| Work function |
7.751 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
62.172 |
14.922 |
0.000 |
| yy |
14.922 |
62.172 |
-0.000 |
| xy |
0.000 |
-0.000 |
23.625 |
| Phonon mode at Γ point (THz) |
| -14.049 |
| -14.049 |
| -11.807 |
| -7.831 |
| -7.831 |
| -6.139 |
| -0.019 |
| -0.007 |
| -0.006 |
| 5.729 |
| 5.729 |
| 6.949 |
| 8.020 |
| 8.020 |
| 8.027 |
| 8.828 |
| 8.828 |
| 10.710 |
| 10.710 |
| 11.029 |
| 12.506 |
| 12.861 |
| 12.861 |
| 13.224 |
| 13.436 |
| 13.436 |
| 15.806 |
| 16.456 |
| 16.456 |
| 16.561 |
| 16.812 |
| 16.812 |
| 18.085 |
| Property |
Value |
| from where |
JVASP-14460 |
