• Formula : CsZrCuSe3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.903
    b = 15.841
    c = 10.215
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 84
  • Band gap = 0.1631 eV
    Direct Gap = 0.163 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    New Layered Materials: Syntheses, Structures, and Optical and Magnetic Properties of CsGdZnSe3, CsZrCuSe3, CsUCuSe3, and BaGdCuSe3,
    Inorganic Chemistry 40, 5123 (2001)

Band structure with spin-orbit coupling