Formula Mg2P8
Reduced formula MgP4
Stoichiometry AB4
Number of species 2
Number of atoms 10
Unique ID 6
Unit cell volume [Å3] 197.265
Effective electron mass [me] 2.286
Effective hole mass [me] 0.415
Direct band gap (GLLB-SC) [eV] 1.295
Indirect band gap (GLLB-SC) [eV] 1.197
Band gap (PBE) [eV] 0.592
Crystal system Monoclinic
ICSD number 113
Derivative discontinuity (GLLB-SC) [eV] 0.385
Number of species 2
Space group 14
Defect tolerant No
Magnetic No
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 5.161 0.000 -0.002 Yes
2 0.000 5.102 0.000 Yes
3 -1.140 0.000 7.492 Yes
Lengths [Å] 5.161 5.102 7.579
Angles [°] 90.000 98.682 90.000
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