• Formula : FeH2SO5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.1157
    b = 7.518
    c = 7.5988
    α = 90.0
    β = 116.307
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 92
  • Band gap = 0.3254 eV
    Direct Gap = 0.359 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Use of the Inorganic Crystal Structure Database as a problem solving tool,
    Acta Crystallographica Section B 58, 370 (2002)

Band structure with spin-orbit coupling