• Formula : BaSO2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.87
    b = 5.54
    c = 7.15
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 0.999 eV
    Direct Gap = 1.033 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Determination of Oxygen Position in the Structure of Barite by Means of Single-Crystal Neutron Diffraction,
    Scientia Sinica 14, 1541 (1965)

Band structure with spin-orbit coupling