• Formula : TlBF4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.207
    b = 5.7217
    c = 7.3649
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 176
  • Band gap = 5.4599 eV
    Direct Gap = 5.598 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of thallium tetrafluoroborate,
    Zeitschrift fuer Kristallographie (149,1979-) 201, 285 (1992)

Band structure with spin-orbit coupling