• Formula : ScOF
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.167
    b = 5.147
    c = 5.248
    α = 90.0
    β = 99.7
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 1.0872 eV
    Direct Gap = 1.093 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Etude cristallographique et par resonance magnetique nucleaire de l'oxyfluorure Sc O F,
    Materials Research Bulletin 14, 807 (1979)

Band structure with spin-orbit coupling