• Formula : BaSO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.8842
    b = 5.4559
    c = 7.1569
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 6.3673 eV
    Direct Gap = 6.423 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A further refinement of the barite structure,
    The Canadian Mineralogist 15, 522 (1977)

Band structure with spin-orbit coupling