• Formula : CuSO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.409
    b = 6.709
    c = 4.833
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 164
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.272
    Topological Z2 indices ν = (0;101)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure refinements of synthetic chalcocyanite (CuSO4) and zincosite (ZnSO4) Locality: synthetic,
    Mineralogy and Petrology 39, 201 (1988)

Band structure with spin-orbit coupling