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Formula : Ba
2
GeSe
4
Space Group :
P2_1/m (11)
Centrosymmetric : True
Dimensionality : 1D
Structure parameters
a = 6.9958
b = 7.0938
c = 9.1738
α = 90.0
β = 109.135
γ = 90.0
Number of atoms per primitive cell = 14
Total number of electrons per primitive cell = 96
Band gap = 1.4911 eV
Direct Gap = 1.491 eV
Metallicity = 0.000
Topological Z2 indices ν = (0;000)
scf.in
-
scf.out
-
bands.in
-
bands.out
Reference:
ICSD Collection Code: 414166
Band structure with spin-orbit coupling