• Formula : LiMgN
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.1586
    b = 3.50691
    c = 5.01424
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 72
  • Band gap = 2.3137 eV
    Direct Gap = 2.314 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ternary nitrides prepared in the (Li3 N)-(Mg3 N2) system at 900 - 1000 K,
    Journal of Alloys Compd. 319, 124 (2001)

Band structure with spin-orbit coupling