• Formula : LiSi
  • Space Group : I4_1/a (88)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.353
    b = 9.353
    c = 5.743
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 56
  • Band gap = 0.0 eV
    Direct Gap = 0.662 eV
    Metallicity = 0.046
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    LiSi, a unique Zintl phase - although stable; it long evaded synthesis,
    European Journal of Solid State and Inorganic Chemistry 34, 773 (1997)

Band structure with spin-orbit coupling