O2Ti2
MatHub2d-924-O2Ti2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-28.123 |
| Free energy / atom (eV) |
-7.031 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.142 | 3.142 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.207 | 3.207 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.224 eV |
| Vacuum level |
2.217 eV |
| VBM |
-1.225 eV |
| CBM |
-1.224 eV |
| Work function |
3.441 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.224 eV |
| Vacuum level |
2.217 eV |
| VBM |
-1.225 eV |
| CBM |
-1.224 eV |
| Work function |
3.441 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
126.688 |
46.833 |
-0.000 |
| yy |
46.833 |
126.688 |
-0.000 |
| xy |
-0.000 |
-0.000 |
39.928 |
| Phonon mode at Γ point (THz) |
| -1.361 |
| -1.361 |
| -0.003 |
| -0.003 |
| -0.003 |
| 5.573 |
| 11.998 |
| 11.998 |
| 12.859 |
| 12.859 |
| 13.289 |
| 13.872 |
| Property |
Value |
| from where |
c2db-1700 |
