• Formula : YSeO3F
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.584
    b = 6.9809
    c = 4.3434
    α = 90.0
    β = 95.032
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 84
  • Band gap = 4.006 eV
    Direct Gap = 4.135 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 251183

Band structure with spin-orbit coupling