• Formula : AlH2PbO2F3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.27
    b = 6.821
    c = 5.057
    α = 90.68
    β = 107.69
    γ = 104.46
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 104
  • Band gap = 4.138 eV
    Direct Gap = 4.338 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 79740

Band structure with spin-orbit coupling