• Formula : Ba(GeAs)2
  • Space Group : P4_2mc (105)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.618
    b = 7.618
    c = 8.5
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 112
  • Band gap = 0.034 eV
    Direct Gap = 0.116 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    New ferroelectric inorganic materials predicted in point group 4<i>mm</i>,
    Acta Crystallographica Section B 52, 790 (1996)

Band structure with spin-orbit coupling

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