• Formula : CaSO4
  • Space Group : C222 (21)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 12.0777
    b = 6.9723
    c = 6.304
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 120
  • Band gap = 5.7747 eV
    Direct Gap = 5.775 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) by powder diffraction methods Locality: Maurienne, France,
    Journal of Solid State Chemistry 117, 165 (1995)

Band structure with spin-orbit coupling