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Formula : Ag
2
MoO
4
Space Group :
Fd-3m (227)
Centrosymmetric : True
Dimensionality : 3D
Structure parameters
a = 9.3177
b = 9.3177
c = 9.3177
α = 90.0
β = 90.0
γ = 90.0
Number of atoms per primitive cell = 14
Total number of electrons per primitive cell = 120
Band gap = 2.0383 eV
Direct Gap = 2.038 eV
Metallicity = 0.000
Topological Z2 indices ν = (0;000)
cif file
-
scf.in
-
scf.out
-
bands.in
-
bands.out
Reference:
Band structure with spin-orbit coupling