• Formula : K(SnAu)3
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.6614
    b = 7.6587
    c = 9.2705
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 168
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.647
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Similar K@Au10Sn10 Polyhedra in the Markedly Different Structures of KAu4Sn6 and KAu3Sn3. Syntheses and Characterization,
    Inorganic Chemistry 47, 3610 (2008)

Band structure with spin-orbit coupling