• Formula : ScBrO
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.5505
    b = 3.9543
    c = 8.7
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 48
  • Band gap = 3.3438 eV
    Direct Gap = 3.344 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Scandium(III) oxide bromide, ScOBr,
    Acta Crystallographica Section E 61, i153 (2005)

Band structure with spin-orbit coupling