• Formula : Li3Tl
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.671
    b = 6.671
    c = 6.671
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 22
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.826
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstrukturen von Li3 In2, Li5 Tl2 und Li3 Tl,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 34, 653 (1979)

Band structure with spin-orbit coupling