• Formula : ScBO3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.748
    b = 4.748
    c = 15.262
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 64
  • Band gap = 4.2967 eV
    Direct Gap = 4.297 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of Sc B O3,
    Acta Crystallographica C (39,1983-) 44, 1505 (1988)

Band structure with spin-orbit coupling