• Formula : Na2Tl
  • Space Group : C222_1 (20)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 13.935
    b = 8.8797
    c = 11.6927
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 248
  • Band gap = 2.2658 eV
    Direct Gap = 0.018 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure and bonding model for Na2 Tl,
    Acta Crystallographica (1,1948-23,1967) 22, 836 (1967)

Band structure with spin-orbit coupling