• Formula : BaGe5
  • Space Group : Imma (74)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.3421
    b = 4.8728
    c = 13.7202
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 60
  • Band gap = 0.0 eV
    Direct Gap = 0.013 eV
    Metallicity = 0.886
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Classical and Nonclassical Germanium Environments in High-Pressure BaGe5.,
    Inorganic chemistry 54, 1019 (2015)

Band structure with spin-orbit coupling