• Formula : LiFe6Ge5
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.744
    b = 5.045
    c = 14.8412
    α = 90.0
    β = 101.42
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 142
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.844
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Li Fe6 Ge5 und Li Fe6 Ge4. Zwei Phasen mit enger Strukturbeziehung zu der Verbindung Li Fe6 Ge6,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) 32, 749 (1977)

Band structure with spin-orbit coupling