• Formula : BaZnBO3F
  • Space Group : P-6 (174)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.06579
    b = 5.06579
    c = 4.27999
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 50
  • Band gap = 3.7899 eV
    Direct Gap = 4.365 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 248042

Band structure with spin-orbit coupling