• Formula : Fe3S2O15
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.3499
    b = 7.3499
    c = 17.0104
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 126
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.604
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Thermodynamic properties, low-temperature heat-capacity anomalies, and single-crystal X-ray refinement of hydronium jarosite, (H3O)Fe3(SO4)2(OH)6 Note: Rietveld refinement of synchrotron X-ray diffraction pattern,
    Physics and Chemistry of Minerals 31, 518 (2004)

Band structure with spin-orbit coupling