• Formula : Mg3NF3
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.216
    b = 4.216
    c = 4.216
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 56
  • Band gap = 3.7906 eV
    Direct Gap = 3.791 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Magnesium nitride fluorides,
    Journal of Solid State Chemistry 1, 306 (1970)

Band structure with spin-orbit coupling