• Formula : MnPd3
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.913
    b = 3.913
    c = 15.496
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 138
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.841
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Lattice modulation in the long period ordered alloys studied by X-ray diffraction. IV. Pd3 Mn,
    Journal of the Physical Society of Japan 31, 497 (1971)

Band structure with spin-orbit coupling