Mn2O2
MatHub2d-827-Mn2O2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-29.603 |
| Free energy / atom (eV) |
-7.401 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.794 | 2.794 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.467 | 3.467 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.744 eV |
| Vacuum level |
1.354 eV |
| VBM |
-1.751 eV |
| CBM |
-1.737 eV |
| Work function |
3.098 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.744 eV |
| Vacuum level |
1.354 eV |
| VBM |
-1.751 eV |
| CBM |
-1.737 eV |
| Work function |
3.098 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
65.422 |
59.201 |
0.000 |
| yy |
59.201 |
65.422 |
0.000 |
| xy |
0.000 |
0.000 |
3.110 |
| Phonon mode at Γ point (THz) |
| -1.117 |
| -0.025 |
| -0.017 |
| -0.017 |
| 0.722 |
| 0.722 |
| 6.879 |
| 6.879 |
| 6.879 |
| 6.879 |
| 7.281 |
| 7.488 |
| Property |
Value |
| from where |
c2db-1644 |
