• Formula : MgMoN2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.91081
    b = 2.91081
    c = 10.55029
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 68
  • Band gap = 0.0 eV
    Direct Gap = 1.535 eV
    Metallicity = 0.119
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Solid state synthesis of a new ternary nitride MgMoN2 nanosheets and micromeshes,
    Journal of Materials Chemistry 22, 14559 (2012)

Band structure with spin-orbit coupling