• Formula : Li7IN2
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.367
    b = 10.367
    c = 10.367
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 76
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.914
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber Versuche zur Umsetzung von Li3 N mit Lithiumhalogeniden,
    Naturwissenschaften 51, 534 (1964)

Band structure with spin-orbit coupling