• Formula : BaZr(BO3)2
  • Space Group : R3c (161)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 5.167
    b = 5.167
    c = 33.913
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 112
  • Band gap = 4.0582 eV
    Direct Gap = 4.058 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 95527

Band structure with spin-orbit coupling