• Formula : FeH4(ClO)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.355
    b = 8.548
    c = 3.637
    α = 90.0
    β = 98.18
    γ = 90.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 38
  • Band gap = 0.275 eV
    Direct Gap = 0.342 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of manganese(II) and iron(II) chloride dihydrate Locality: synthetic,
    Journal of Chemical Physics 42, 898 (1965)

Band structure with spin-orbit coupling