• Formula : KTl(CN)4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.547
    b = 7.547
    c = 14.987
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 116
  • Band gap = 5.7854 eV
    Direct Gap = 5.883 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Solubility, Complex Formation, and Redox Reactions in the Tl2O3-HCN/CN--H2O System. Crystal Structures of the Cyano Compounds Tl(CN)3.H2O, Na[Tl(CN)4].3H2O, K[Tl(CN)4], and TlI[TlIII(CN)4] and of TlI2C2O4,
    Inorganic Chemistry 44, 2347 (2005)

Band structure with spin-orbit coupling