O2Ta2
MatHub2d-1840-O2Ta2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-32.588 |
| Free energy / atom (eV) |
-8.147 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.737 | 3.737 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.773 | 3.773 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.581 eV |
| Vacuum level |
1.311 eV |
| VBM |
-3.581 eV |
| CBM |
-3.576 eV |
| Work function |
4.892 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.581 eV |
| Vacuum level |
1.311 eV |
| VBM |
-3.581 eV |
| CBM |
-3.576 eV |
| Work function |
4.892 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
28.818 |
67.122 |
0.000 |
| yy |
67.122 |
28.818 |
0.000 |
| xy |
0.000 |
0.000 |
79.668 |
| Phonon mode at Γ point (THz) |
| -3.833 |
| -0.102 |
| -0.102 |
| -0.006 |
| 0.207 |
| 0.207 |
| 5.421 |
| 5.421 |
| 8.259 |
| 8.259 |
| 10.178 |
| 10.444 |
| Property |
Value |
| from where |
c2db-814 |
