• Formula : NaTl
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.462
    b = 7.462
    c = 7.462
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 44
  • Band gap = 0.0 eV
    Direct Gap = 0.228 eV
    Metallicity = 0.278
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The intermetallic system Na Hg1-x Tlx,
    Physica Status Solidi, Sectio A: Applied Research 92, 205 (1985)

Band structure with spin-orbit coupling