• Formula : Ca5Ge3H
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.7218
    b = 7.7218
    c = 14.66
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 126
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.636
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hydrogen impurity effects, A5 Tt3 intermetallic compounds between A= Ca, Sr, Ba, Eu and Tt = Si, Ge, Sn with (Cr5 B3)-like structures that are stable both as binary and as ternary hydride and fluoride phases,
    Journal of Solid State Chemistry 159, 149 (2001)

Band structure with spin-orbit coupling