• Formula : PbCN2
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 5.553
    b = 11.732
    c = 3.867
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 1.6961 eV
    Direct Gap = 1.912 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Structures of Some Inorganic Cyanamides. II. The Structure of Lead Cyanamide,
    Acta Crystallographica (1,1948-23,1967) 17, 1452 (1964)

Band structure with spin-orbit coupling