• Formula : Ba3(Ge4Rh)4
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.564
    b = 6.564
    c = 22.037
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 23
    Total number of electrons per primitive cell = 162
  • Band gap = 0.0 eV
    Direct Gap = 0.012 eV
    Metallicity = 0.752
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cage-Forming Compounds in the Ba-Rh-Ge System: From Thermoelectrics to Superconductivity,
    Inorganic Chemistry 52, 931 (2013)

Band structure with spin-orbit coupling