C1Ta2
MatHub2d-316-C1Ta2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-28.261 |
| Free energy / atom (eV) |
-9.420 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.086 | 3.086 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.098 | 3.098 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.732 eV |
| Vacuum level |
2.002 eV |
| VBM |
-2.735 eV |
| CBM |
-2.732 eV |
| Work function |
4.734 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.732 eV |
| Vacuum level |
2.002 eV |
| VBM |
-2.735 eV |
| CBM |
-2.732 eV |
| Work function |
4.734 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
195.350 |
97.817 |
0.000 |
| yy |
97.817 |
195.350 |
0.000 |
| xy |
0.000 |
0.000 |
48.767 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| -0.001 |
| 3.354 |
| 3.354 |
| 5.709 |
| 17.211 |
| 19.023 |
| 19.023 |
| Property |
Value |
| from where |
c2db-1388 |
