• Formula : Ba(PIr)2
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.946
    b = 3.946
    c = 12.572
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 54
  • Band gap = 0.0 eV
    Direct Gap = 0.022 eV
    Metallicity = 0.646
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Kristall- und elektronische Strukturen von A Ir2 P2 (A: Ca - Ba),
    Zeitschrift fuer Anorganische und Allgemeine Chemie 628, 1472 (2002)

Band structure with spin-orbit coupling