• Formula : FeS2O9
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.801
    b = 8.271
    c = 8.311
    α = 70.605
    β = 89.959
    γ = 89.951
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 74
  • Band gap = 0.0 eV
    Direct Gap = 0.041 eV
    Metallicity = 0.500
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The atomic structure of (H3O)Fe3+(SO4)2 and rhomboclase, (H5O2)Fe3+(SO4)2*2H2O Locality: synthetic,
    The Canadian Mineralogist 47, 625 (2009)

Band structure with spin-orbit coupling