• Formula : CaSO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.3365
    b = 7.5347
    c = 4.9532
    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 = 6.7502 eV
    Direct Gap = 6.838 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Evidence for monazite-, barite-, and AgMnO4 (distorted barite)-type structures of CaSO4 at high pressure and temperature Sample: P = 21 GPa, T = 1450 K,
    American Mineralogist 90, 22 (2005)

Band structure with spin-orbit coupling