• Formula : BaBeSiO4
  • Space Group : Cm (8)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 8.8346
    b = 5.14729
    c = 5.10827
    α = 90.0
    β = 55.575
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 42
  • Band gap = 4.4044 eV
    Direct Gap = 4.449 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 86792

Band structure with spin-orbit coupling