• Formula : TlSbF4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.441
    b = 8.343
    c = 7.061
    α = 90.0
    β = 90.0
    γ = 98.98
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 184
  • Band gap = 0.0 eV
    Direct Gap = 3.540 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of thallium and ammonium tetrafluoroantimonies(III),
    Koordinatsionnaya Khimiya (= Coordination Chemistry (USSR)) 8, 697 (1982)

Band structure with spin-orbit coupling