• Formula : FeCN2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.2689
    b = 3.2689
    c = 9.4008
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 44
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.266
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Magnetism and lattice dynamics of FeNCN compared to FeO,
    New J. Chem. 38, 4670 (2014)

Band structure with spin-orbit coupling