• Formula : TlNi
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.426
    b = 4.426
    c = 5.535
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 46
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.702
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A new Ni As type phase obtained by simultaneous evaporation of Ni and Tl,
    Scripta Metallurgica 3, 731 (1969)

Band structure with spin-orbit coupling