• Formula : Li3(ZnSn2)2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.5282
    b = 4.5282
    c = 22.119
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 178
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.930
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Lithium-Stuffed Diamond Polytype Zn-Tt Structures (Tt = Sn, Ge): The Two Lithium-Zinc-Tetrelides Li3Zn2Sn4 and Li2ZnGe3,
    Inorganic Chemistry 52, 2809 (2013)

Band structure with spin-orbit coupling