As1In1
MatHub2d-45-As1In1
Property |
Value |
Space group |
(156, 'P3m1') |
Crystal system |
hexagonal |
Magnetic |
No |
Band gap (PBE) (eV) |
0.81 |
Free energy (eV) |
-6.823 |
Free energy / atom (eV) |
-3.412 |
Lattice Parameters (basic)
a, b, c (Å): | 4.352 | 4.352 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
a, b, c (Å): | 4.354 | 4.354 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Property |
Value |
Band gap |
0.81 eV |
E-fermi |
-3.733 eV |
Vacuum level |
0.470 eV |
VBM |
-4.008 eV |
CBM |
-3.199 eV |
Work function |
4.203 eV |
Direct gap |
No |
Property |
Value |
Band gap |
0.72 eV |
E-fermi |
-3.629 eV |
VBM |
-3.906 eV |
CBM |
-3.189 eV |
Free energy (eV) |
-6.869 |
Free energy / atom (eV) |
-3.434 |
Property |
Value |
Band gap |
0.81 eV |
E-fermi |
-3.733 eV |
Vacuum level |
0.470 eV |
VBM |
-4.008 eV |
CBM |
-3.199 eV |
Work function |
4.203 eV |
Cij (N/m) |
xx |
yy |
xy |
xx |
37.663 |
15.197 |
0.000 |
yy |
15.197 |
37.663 |
-0.000 |
xy |
0.000 |
-0.000 |
11.233 |
Phonon mode at Γ point (THz) |
-0.005 |
-0.004 |
-0.004 |
3.573 |
6.715 |
6.715 |
Property |
Value |
from where |
c2db-685 |