• Formula : B4PbO7
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.8346
    b = 4.4535
    c = 4.2441
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 136
  • Band gap = 3.7884 eV
    Direct Gap = 4.333 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 185673

Band structure with spin-orbit coupling