• Formula : KCuSe
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.18
    b = 4.18
    c = 9.54
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 52
  • Band gap = 0.242 eV
    Direct Gap = 0.242 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ternaere Pnictide und Chalkogenide von Alkalimetallen und IB-bzw. IIB-Elementen,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 33, 370 (1978)

Band structure with spin-orbit coupling