• Formula : Mo3Pd2N
  • Space Group : P4_132 (213)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.8177
    b = 6.8177
    c = 6.8177
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 332
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.495
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Pd2 Mo3 N : a new molybdenum bimetallic interstitial nitride,
    Journal of Materials Chemistry 11, 2311 (2001)

Band structure with spin-orbit coupling