C2Ta3
MatHub2d-374-C2Ta3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-48.296 |
| Free energy / atom (eV) |
-9.659 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.148 | 3.148 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.161 | 3.161 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-1.801 eV |
| Vacuum level |
3.022 eV |
| VBM |
-1.802 eV |
| CBM |
-1.796 eV |
| Work function |
4.823 eV |
| Direct gap |
Yes |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-1.801 eV |
| Vacuum level |
3.022 eV |
| VBM |
-1.802 eV |
| CBM |
-1.796 eV |
| Work function |
4.823 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
272.981 |
38.738 |
0.000 |
| yy |
38.738 |
272.981 |
-0.000 |
| xy |
0.000 |
-0.000 |
117.121 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| -0.001 |
| 2.339 |
| 2.339 |
| 3.586 |
| 3.738 |
| 3.738 |
| 5.409 |
| 13.720 |
| 17.891 |
| 17.891 |
| 18.014 |
| 18.444 |
| 18.444 |
| Property |
Value |
| from where |
c2db-1430 |
