• Formula : YSF
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.0513
    b = 4.0513
    c = 16.67
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 2.5558 eV
    Direct Gap = 3.299 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Drei Formen von Selten-Erd(III)-Fluoridsulfiden: A-(La F S), B-(Y FS) und C-(Lu F S),
    Zeitschrift fuer Anorganische und Allgemeine Chemie 625, 1700 (1999)

Band structure with spin-orbit coupling