• Formula : Mg2NF
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.186
    b = 4.186
    c = 10.042
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 64
  • Band gap = 0.0 eV
    Direct Gap = 0.039 eV
    Metallicity = 0.077
    Topological Z2 indices ν = (1;111)
  • 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