• Formula : Rb2ZrF6
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.16
    b = 6.16
    c = 4.82
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 64
  • Band gap = 5.8234 eV
    Direct Gap = 5.823 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 25597

Band structure with spin-orbit coupling