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Formula : HgSeO
3
Space Group :
P2_1/c (14)
Centrosymmetric : True
Dimensionality : 3D
Structure parameters
a = 4.361
b = 10.22
c = 7.119
α = 90.0
β = 102.7
γ = 90.0
Number of atoms per primitive cell = 20
Total number of electrons per primitive cell = 144
Band gap = 2.5801 eV
Direct Gap = 2.712 eV
Metallicity = 0.000
Topological Z2 indices ν = (0;000)
scf.in
-
scf.out
-
bands.in
-
bands.out
Reference:
ICSD Collection Code: 412547
Band structure with spin-orbit coupling