• Formula : SrSO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.377
    b = 5.35
    c = 6.873
    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 = 5.7899 eV
    Direct Gap = 5.868 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the structure of celestite SrSO4 Locality: France Stone Company's quarry near Waterville, Ohio, USA,
    Zeitschrift fur Kristallographie 121, 204 (1965)

Band structure with spin-orbit coupling