• Formula : Ba3Y4O9
  • Space Group : R3 (146)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.11
    b = 6.11
    c = 25.187
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 128
  • Band gap = 3.2201 eV
    Direct Gap = 3.222 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 87118

Band structure with spin-orbit coupling