• Formula : RbCuCl3
  • Space Group : Pbcn (60)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.9286
    b = 6.9705
    c = 6.1638
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 164
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.386
    Topological Z2 indices ν = (0;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The cooperative Jahn-Teller distorted structure of Rb Cu Cl3,
    Journal of Solid State Chemistry 39, 168 (1981)

Band structure with spin-orbit coupling