• Formula : Bi2PdO4
  • Space Group : I4cm (108)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.623
    b = 8.623
    c = 5.909
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 144
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.167
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kenntnis von Bi2 Pd O4,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) 31, 1708 (1976)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes