• Formula : TlB(CN)4
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.0644
    b = 7.0644
    c = 14.6791
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 104
  • Band gap = 5.027 eV
    Direct Gap = 5.031 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Tetracyanoborate Salts M[B(CN)4] with M = Singly Charged Cations: Properties and Structures,
    Inorganic Chemistry 44, 1015 (2005)

Band structure with spin-orbit coupling