• Formula : P2Pt
  • Space Group : Pa3 (205)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.6956
    b = 5.6956
    c = 5.6956
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 1.0589 eV
    Direct Gap = 1.460 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Redetermined crystal structures of PdAs2, PdSb2, PtP2, PtAs2, PtSb2, alpha-PtBi2, and AuSb2,
    Acta Chemica Scandinavica 19, 735 (1965)

Band structure with spin-orbit coupling