Formula MgNPdO2
Reduced formula MgNPdO2
Stoichiometry ABCD2
Number of species 4
Number of atoms 5
Unique ID 20
Unit cell volume [Å3] 61.001
A-ion in the cubic perovskite Pd
B-ion in the cubic perovskite Mg
Anion combination in the perovskite O2N
Direct bandgap GLLB-SC [eV] 0.000
Indirect bandgap GLLB-SC [eV] 0.000
Heat of formation [eV] 1.960
General formula ABO2N
Direct position of the conduction band edge 5.855
Indirect position of the conduction band edge 5.855
Direct position of the valence band edge 5.855
Indirect position of the valence band edge 5.855
Standard energy 3.021
Energy [eV] -19.196
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.937 0.000 0.000 Yes
2 0.000 3.937 0.000 Yes
3 0.000 0.000 3.937 Yes
Lengths [Å] 3.937 3.937 3.937
Angles [°] 90.000 90.000 90.000