• Formula : BaH2C2O5
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.106
    b = 7.982
    c = 6.876
    α = 90.0
    β = 121.95
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 100
  • Band gap = 3.1951 eV
    Direct Gap = 3.297 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 151115

Band structure with spin-orbit coupling