• Formula : ReCl3
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.33
    b = 10.33
    c = 20.36
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 216
  • Band gap = 0.8 eV
    Direct Gap = 0.801 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The existence of the Re3 Cl9 cluster in anhydrous rhenium(III) chloride and its persistence in solutions of rhenium(III) chloride,
    Inorganic Chemistry 3, 1402 (1964)

Band structure with spin-orbit coupling