• Formula : RbScO2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.251
    b = 3.251
    c = 12.786
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 64
  • Band gap = 3.4955 eV
    Direct Gap = 3.922 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von beta Rb Sc O2,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 436, 169 (1977)

Band structure with spin-orbit coupling