Bi2C6
MatHub2d-109-Bi2C6
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-53.683 |
| Free energy / atom (eV) |
-6.710 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.470 | 6.470 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.478 | 6.478 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.266 eV |
| Vacuum level |
1.096 eV |
| VBM |
-3.266 eV |
| CBM |
-3.264 eV |
| Work function |
4.361 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.266 eV |
| Vacuum level |
1.096 eV |
| VBM |
-3.266 eV |
| CBM |
-3.264 eV |
| Work function |
4.361 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
55.512 |
46.803 |
0.000 |
| yy |
46.803 |
55.512 |
-0.000 |
| xy |
0.000 |
-0.000 |
4.354 |
| Phonon mode at Γ point (THz) |
| -8.463 |
| -2.293 |
| -0.005 |
| -0.005 |
| 0.009 |
| 3.365 |
| 3.365 |
| 6.993 |
| 6.993 |
| 8.802 |
| 10.041 |
| 10.041 |
| 13.672 |
| 13.672 |
| 17.125 |
| 17.355 |
| 17.355 |
| 25.369 |
| 30.003 |
| 32.229 |
| 32.229 |
| 38.606 |
| 38.606 |
| 40.403 |
| Property |
Value |
| from where |
c2db-715 |
