• Formula : PPdSe
  • Space Group : Pbcn (60)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 13.594
    b = 5.8317
    c = 5.8583
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 232
  • Band gap = 0.729 eV
    Direct Gap = 0.798 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The atomic order of the pnictogen and chalcogen atoms in equiatomic ternary compounds TPnCh (T = Ni, Pd; Pn = P, As, Sb; Ch = S, Se, Te),
    Journal of Solid State Chemistry 162, 69 (2001)

Band structure with spin-orbit coupling