• Formula : PHPb2F10
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.5722
    b = 4.763
    c = 8.818
    α = 86.967
    β = 76.774
    γ = 83.23
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 104
  • Band gap = 4.8537 eV
    Direct Gap = 5.026 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 419142

Band structure with spin-orbit coupling