• Formula : K2ReI6
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.8148
    b = 7.8739
    c = 11.3349
    α = 90.0
    β = 90.376
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 150
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.860
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Magnetic Studies on Hexaiodorhenate(IV) Salts of Univalent Cations. Spin Canting and Magnetic Ordering in K2[ReI6] with Tc= 24 K,
    Inorganic Chemistry 42, 2512 (2003)

Band structure with spin-orbit coupling