• Formula : TlCd(NO2)3
  • Space Group : Pm3 (200)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.34
    b = 5.34
    c = 5.34
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 76
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.892
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cadmionitriti di metalli monovalenti,
    Gazzetta Chimica Italiana 65, 797 (1935)

Band structure with spin-orbit coupling