• Formula : RbCuPdSe5
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.253
    b = 7.267
    c = 8.993
    α = 90.0
    β = 102.28
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 136
  • Band gap = 1.0871 eV
    Direct Gap = 1.125 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    APdCu(Se2)(Se3) (A = K and Rb): New Quaternary Copper Palladium Polyselenides with Unusual Metal-Selenium Coordination,
    Inorganic Chemistry 42, 3723 (2003)

Band structure with spin-orbit coupling