• Formula : GePtSe
  • Space Group : P2_1ab (29)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.015
    b = 6.072
    c = 5.992
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 0.458 eV
    Direct Gap = 0.602 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 2595

Band structure with spin-orbit coupling

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