• Formula : CaSO6
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.47
    b = 15.15
    c = 6.51
    α = 90.0
    β = 151.55
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.453
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On the crystal structure of gypsum Ca S O4 (H2 O)2 _cod_database_code 1010981,
    Zeitschrift fur Kristallographie 94, 375 (1936)

Band structure with spin-orbit coupling