• Formula : Cu3PSe4
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.685
    b = 6.656
    c = 6.377
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 124
  • Band gap = 0.2365 eV
    Direct Gap = 0.237 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and re-refinement of Cu3 P Se4,
    Jiegon Huaxue 21, 288 (2002)

Band structure with spin-orbit coupling

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