• Formula : YSeF
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.962
    b = 13.001
    c = 4.106
    α = 90.0
    β = 90.0
    γ = 104.92
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 2.0509 eV
    Direct Gap = 2.061 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Etude structurale des polytypes a deux anions L Se F (L= Y, Ho, Er ). II. Structure cristalline du fluoroseleniure d'yttrium YSeF, polotype monoclinique a quatre couches 4m,
    Acta Crystallographica B (24,1968-38,1982) 31, 519 (1975)

Band structure with spin-orbit coupling