• Formula : AlPNCl5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.191
    b = 8.435
    c = 8.574
    α = 64.23
    β = 76.62
    γ = 68.21
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 96
  • Band gap = 4.4513 eV
    Direct Gap = 4.519 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 391165

Band structure with spin-orbit coupling