• Formula : BaAlBO3F2
  • Space Group : P6_3/m (176)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.882
    b = 4.882
    c = 9.398
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 96
  • Band gap = 6.2505 eV
    Direct Gap = 6.548 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 91316

Band structure with spin-orbit coupling