• Formula : Fe3N
  • Space Group : P6_322 (182)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.668
    b = 4.668
    c = 4.362
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 58
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.743
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Fe2 P, Fe2 N, Fe3 N and Fe B.,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 74, 511 (1930)

Band structure with spin-orbit coupling