• Formula : ScSeO3F
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.2769
    b = 6.5578
    c = 4.0627
    α = 95.478
    β = 95.332
    γ = 92.363
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 84
  • Band gap = 3.8993 eV
    Direct Gap = 3.981 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 251184

Band structure with spin-orbit coupling