• Formula : Li2ZnSi
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.247
    b = 4.247
    c = 16.448
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 88
  • Band gap = 0.0 eV
    Direct Gap = 0.245 eV
    Metallicity = 0.364
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kenntnis des Li2 Zn Si,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 382, 40 (1971)

Band structure with spin-orbit coupling