• Formula : Zr(SiPd)3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.8127
    b = 15.551
    c = 7.039
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 140
  • Band gap = 0.0 eV
    Direct Gap = 0.010 eV
    Metallicity = 0.671
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Ternary Silicide ZrPd3Si3, a Stacking Variant of the \a-FeSi2and Re3B Structure Types,
    Chemistry of Materials 11, 3232 (1999)

Band structure with spin-orbit coupling