• Formula : PdSe2
  • Space Group : Pbca (61)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.7457
    b = 5.8679
    c = 7.6946
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 120
  • Band gap = 0.0 eV
    Direct Gap = 0.571 eV
    Metallicity = 0.028
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Experimental and Theoretical Investigation on the Relative Stability of the PdS2- and Pyrite-Type Structures of PdSe2,
    Inorganic Chemistry 43, 1943 (2004)

Band structure with spin-orbit coupling