• Formula : ReCl4
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.362
    b = 6.273
    c = 12.165
    α = 90.0
    β = 93.15
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 172
  • Band gap = 0.0 eV
    Direct Gap = 0.032 eV
    Metallicity = 0.088
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The chemistry of rhenium(IV) chloride. II. Structure of one of the polymorphs (beta) and evidence for a new polymorph (gamma),
    Journal of the American Chemical Society 95, 1159 (1973)

Band structure with spin-orbit coupling