Cl2Ta1
MatHub2d-450-Cl2Ta1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-15.991 |
| Free energy / atom (eV) |
-5.330 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.151 | 3.151 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.166 | 3.166 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.230 eV |
| Vacuum level |
2.224 eV |
| VBM |
-1.231 eV |
| CBM |
-1.226 eV |
| Work function |
3.454 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.230 eV |
| Vacuum level |
2.224 eV |
| VBM |
-1.231 eV |
| CBM |
-1.226 eV |
| Work function |
3.454 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
96.896 |
55.633 |
-0.000 |
| yy |
55.633 |
96.896 |
0.000 |
| xy |
-0.000 |
0.000 |
20.631 |
| Phonon mode at Γ point (THz) |
| -0.000 |
| -0.000 |
| 0.000 |
| 4.439 |
| 4.439 |
| 4.920 |
| 4.920 |
| 7.649 |
| 7.944 |
| Property |
Value |
| from where |
c2db-1066 |
