• Formula : CaSO4
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.991
    b = 6.996
    c = 6.238
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 6.2076 eV
    Direct Gap = 6.694 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of anhydrite (Ca S O4),
    Acta Crystallographica (1,1948-23,1967) 16, 767 (1963)

Band structure with spin-orbit coupling