• Formula : LiAu3
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.973
    b = 3.973
    c = 3.973
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 36
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.554
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Das Verhalten der Alkalimetalle zu Kupfer, Silber und Gold,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 310, 143 (1961)

Band structure with spin-orbit coupling