C1H2O2Ta2
MatHub2d-290-C1H2O2Ta2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-52.791 |
| Free energy / atom (eV) |
-7.542 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.201 | 3.201 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.217 | 3.217 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.271 eV |
| Vacuum level |
2.318 eV |
| VBM |
-0.273 eV |
| CBM |
-0.271 eV |
| Work function |
2.590 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.271 eV |
| Vacuum level |
2.318 eV |
| VBM |
-0.273 eV |
| CBM |
-0.271 eV |
| Work function |
2.590 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
164.221 |
53.409 |
0.000 |
| yy |
53.409 |
164.221 |
0.000 |
| xy |
0.000 |
0.000 |
55.406 |
| Phonon mode at Γ point (THz) |
| -0.007 |
| -0.007 |
| -0.001 |
| 4.188 |
| 4.188 |
| 5.725 |
| 7.487 |
| 7.487 |
| 7.582 |
| 7.582 |
| 11.531 |
| 12.882 |
| 16.626 |
| 16.733 |
| 16.733 |
| 16.860 |
| 16.860 |
| 22.106 |
| 22.106 |
| 103.632 |
| 103.750 |
| Property |
Value |
| from where |
c2db-1386 |
