• Formula : FeSO5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.33
    b = 7.14
    c = 7.39
    α = 90.0
    β = 119.7
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 88
  • Band gap = 0.0 eV
    Direct Gap = 0.025 eV
    Metallicity = 0.567
    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 the MDO2 polytype, a maximally ordered member of a family of OD structures,
    American Mineralogist 90, 679 (2005)

Band structure with spin-orbit coupling