• Formula : PH8C4N3O4
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.5625
    b = 6.4739
    c = 6.5933
    α = 92.934
    β = 91.236
    γ = 98.627
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 68
  • Band gap = 2.9893 eV
    Direct Gap = 3.073 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hydrogen bonding in cytosinium dihydrogen phosphite,
    Acta Crystallographica Section E 65, o1147 (2009)

Band structure with spin-orbit coupling