• Formula : B
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.05098
    b = 5.05098
    c = 5.05098
    α = 58.04074
    β = 58.04074
    γ = 58.04074
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 36
  • Band gap = 1.4362 eV
    Direct Gap = 1.829 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals,
    Critical Reviews in Solid State and Materials Sciences 39, 1 (2014)

Band structure with spin-orbit coupling