• Formula : RbLiCrO4
  • Space Group : P6_3 (173)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.463
    b = 5.463
    c = 9.147
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 100
  • Band gap = 3.3493 eV
    Direct Gap = 3.409 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure and twinning of RbLiCrO~4~ crystals,
    Acta Crystallographica Section B 49, 19 (1993)

Band structure with spin-orbit coupling