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Formula : Ag
2
S
2
O
7
Space Group :
P-1 (2)
Centrosymmetric : True
Dimensionality : 3D
Structure parameters
a = 6.8199
b = 6.8462
c = 6.93734
α = 86.855
β = 63.055
γ = 85.841
Number of atoms per primitive cell = 22
Total number of electrons per primitive cell = 152
Band gap = 2.0364 eV
Direct Gap = 2.313 eV
Metallicity = 0.000
Topological Z2 indices ν = (0;000)
scf.in
-
scf.out
-
bands.in
-
bands.out
Reference:
ICSD Collection Code: 423166
Band structure with spin-orbit coupling