• Formula : Ca2GePd2
  • Space Group : Fdd2 (43)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.0421
    b = 15.3656
    c = 5.5778
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 120
  • Band gap = 0.0 eV
    Direct Gap = 0.051 eV
    Metallicity = 0.309
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Linear Metal Chains in Ca2M2X (M = Pd, Pt; X = Al, Ge): Origin of the Pairwise Distortion and Its Role in the Structure Stability,
    Chemistry of Materials 27, 304 (2015)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes