• Formula : YAl3(BO3)4
  • Space Group : R32 (155)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 9.293
    b = 9.293
    c = 7.236
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 104
  • Band gap = 5.4901 eV
    Direct Gap = 5.616 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 91962

Band structure with spin-orbit coupling