O4Ta2
MatHub2d-1639-O4Ta2
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-54.026 |
| Free energy / atom (eV) |
-9.004 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.332 | 3.072 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.363 | 3.099 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.738 eV |
| Vacuum level |
1.506 eV |
| VBM |
-3.738 eV |
| CBM |
-3.733 eV |
| Work function |
5.244 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.738 eV |
| Vacuum level |
1.506 eV |
| VBM |
-3.738 eV |
| CBM |
-3.733 eV |
| Work function |
5.244 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
157.229 |
39.653 |
-0.000 |
| yy |
39.653 |
167.157 |
-0.000 |
| xy |
-0.000 |
-0.000 |
47.132 |
| Phonon mode at Γ point (THz) |
| -0.063 |
| -0.017 |
| -0.007 |
| 2.489 |
| 2.628 |
| 6.201 |
| 8.984 |
| 9.197 |
| 10.041 |
| 10.752 |
| 11.741 |
| 12.308 |
| 12.860 |
| 13.960 |
| 14.211 |
| 14.921 |
| 16.461 |
| 17.432 |
| Property |
Value |
| from where |
c2db-1936 |
