• Formula : Fe(SO4)2
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.668
    b = 6.418
    c = 7.159
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 68
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.880
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The order-disorder character of FeOHSO4 obtained from the thermal decomposition of metahohmannite, Fe3+2(H2O)4[O(SO4)2] Sample: T = 220 C Note: this is a fictitious "superposition structure", resulting from Rietveld refinement of a structure with disordered layer stacking,
    American Mineralogist 90, 679 (2005)

Band structure with spin-orbit coupling