• Formula : PH2C3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.937
    b = 11.47
    c = 5.2551
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 38
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.807
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Intermetallic Hydrides as Zintl Phases: A3TtH2 Compounds (A = Ca, Yb; Tt = Sn, Pb) and Their Structural Relationship to the Corresponding Oxides,
    Inorganic Chemistry 36, 3730 (1997)

Band structure with spin-orbit coupling