• Formula : Li4ZrGe2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.778
    b = 4.778
    c = 18.401
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 24
  • Band gap = 0.0 eV
    Direct Gap = 0.008 eV
    Metallicity = 0.572
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Phase equilibria and crystal structures of the compounds in the Zr - Li - (Ge, Pb) systems at 470 K,
    Journal of Alloys Compd. 367, 80 (2004)

Band structure with spin-orbit coupling