• Formula : Li3N
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : Unknown
  • Structure parameters
    a = 3.67679
    b = 3.67679
    c = 3.88047
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 14
  • Band gap = 1.0073 eV
    Direct Gap = 1.215 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Antifluorite-Type Lithium Chromium Oxide Nitrides: Synthesis, Structure, Order, and Electrochemical Properties,
    Inorganic Chemistry 43, 7050 (2004)

Band structure with spin-orbit coupling