• Formula : Ba(TlHg)2
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.5933
    b = 10.5933
    c = 5.1594
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 240
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.730
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    BaHg2Tl2. An Unusual Polar Intermetallic Phase with Strong Differentiation between the Neighboring Elements Mercury and Thallium,
    Journal of the American Chemical Society 131, 8677 (2009)

Band structure with spin-orbit coupling