• Formula : LiInAg2
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.5696
    b = 6.5696
    c = 6.5696
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 38
  • Band gap = 0.0 eV
    Direct Gap = 0.024 eV
    Metallicity = 0.841
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of the Li Ag2 In compound,
    Journal of Solid State Chemistry 178, 3303 (2005)

Band structure with spin-orbit coupling