Ga2S4V1
MatHub2d-620-Ga2S4V1
Property |
Value |
Space group |
(164, 'P-3m1') |
Crystal system |
hexagonal |
Magnetic |
Yes |
Band gap (PBE) (eV) |
0.00 |
Free energy (eV) |
-35.148 |
Free energy / atom (eV) |
-5.021 |
Lattice Parameters (basic)
a, b, c (Å): | 3.600 | 3.600 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
a, b, c (Å): | 3.712 | 3.712 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Property |
Value |
Band gap |
0.00 eV |
E-fermi |
-0.464 eV |
Vacuum level |
3.991 eV |
VBM |
-0.634 eV |
CBM |
-0.301 eV |
Work function |
4.455 eV |
Direct gap |
No |
Property |
Value |
Band gap |
0.33 eV |
E-fermi |
-0.470 eV |
VBM |
-0.640 eV |
CBM |
-0.308 eV |
Free energy (eV) |
-35.171 |
Free energy / atom (eV) |
-5.024 |
Property |
Value |
Band gap |
0.00 eV |
E-fermi |
-0.464 eV |
Vacuum level |
3.991 eV |
VBM |
-0.634 eV |
CBM |
-0.301 eV |
Work function |
4.455 eV |
Cij (N/m) |
xx |
yy |
xy |
xx |
94.636 |
30.176 |
0.000 |
yy |
30.176 |
94.636 |
-0.000 |
xy |
0.000 |
-0.000 |
32.230 |
Phonon mode at Γ point (THz) |
-0.018 |
-0.018 |
-0.010 |
0.963 |
0.963 |
1.610 |
1.610 |
3.117 |
5.692 |
5.692 |
5.843 |
7.463 |
7.463 |
8.252 |
8.252 |
8.428 |
8.459 |
8.459 |
8.685 |
11.960 |
12.948 |
Property |
Value |
from where |
sz.tsinghua-108 |