• Formula : Cu2SO5
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.37
    b = 6.319
    c = 7.639
    α = 90.0
    β = 122.34
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 116
  • Band gap = 0.0 eV
    Direct Gap = 0.068 eV
    Metallicity = 0.073
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cu2O(SO4), dolerophanite: Refinement of the crystal structure with a comparison of [OCu(II)4] tetrahedra in inorganic compounds Locality: synthetic,
    Monatshefte fur Chemie 116, 927 (1985)

Band structure with spin-orbit coupling