• Formula : BaGaBO3F2
  • Space Group : P6_3/m (176)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.907
    b = 4.907
    c = 9.62
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 116
  • Band gap = 5.2302 eV
    Direct Gap = 5.579 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 91315

Band structure with spin-orbit coupling