O6Ta2
MatHub2d-1649-O6Ta2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-67.044 |
| Free energy / atom (eV) |
-8.381 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.959 | 4.080 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.980 | 4.101 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.136 eV |
| Vacuum level |
2.406 eV |
| VBM |
-4.139 eV |
| CBM |
-4.134 eV |
| Work function |
6.542 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.136 eV |
| Vacuum level |
2.406 eV |
| VBM |
-4.139 eV |
| CBM |
-4.134 eV |
| Work function |
6.542 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
369.014 |
63.540 |
0.000 |
| yy |
63.540 |
256.887 |
0.000 |
| xy |
0.000 |
0.000 |
73.306 |
| Phonon mode at Γ point (THz) |
| -0.039 |
| -0.024 |
| -0.003 |
| 2.402 |
| 2.728 |
| 5.184 |
| 8.333 |
| 8.734 |
| 9.060 |
| 9.369 |
| 10.356 |
| 11.494 |
| 12.483 |
| 13.233 |
| 13.386 |
| 13.386 |
| 13.902 |
| 14.908 |
| 15.077 |
| 15.659 |
| 17.326 |
| 18.357 |
| 22.104 |
| 22.321 |
| Property |
Value |
| from where |
c2db-1794 |
