C1O2Ta2
MatHub2d-308-C1O2Ta2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-47.812 |
| Free energy / atom (eV) |
-9.562 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.133 | 3.133 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.149 | 3.149 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-2.685 eV |
| Vacuum level |
2.638 eV |
| VBM |
-2.691 eV |
| CBM |
-2.679 eV |
| Work function |
5.323 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-2.685 eV |
| Vacuum level |
2.638 eV |
| VBM |
-2.691 eV |
| CBM |
-2.679 eV |
| Work function |
5.323 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
293.565 |
84.715 |
-0.000 |
| yy |
84.715 |
293.565 |
0.000 |
| xy |
-0.000 |
0.000 |
104.425 |
| Phonon mode at Γ point (THz) |
| -0.006 |
| -0.004 |
| -0.004 |
| 2.925 |
| 2.925 |
| 5.651 |
| 10.308 |
| 10.308 |
| 10.612 |
| 10.612 |
| 15.861 |
| 16.060 |
| 19.421 |
| 19.421 |
| 20.679 |
| Property |
Value |
| from where |
c2db-1387 |
