• Formula : ZrSiPt
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.597
    b = 3.9017
    c = 7.5395
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 72
  • Band gap = 0.0 eV
    Direct Gap = 0.030 eV
    Metallicity = 0.081
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of zirconium-platinum-silicon (1:1:1), ZrPtSi, zirconium-platinum-germanium (1:1:1), ZrPtGe and titanium-platinum-silicon (1:1:1), TiPtSi,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 225, 7 (2010)

Band structure with spin-orbit coupling