• Formula : BaSbClO2
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.849
    b = 12.793
    c = 5.514
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 68
  • Band gap = 0.8819 eV
    Direct Gap = 2.937 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 200962

Band structure with spin-orbit coupling