Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory

Table 2

Band gap type and energy gap for XNMg₃ (X = P, As, Sb, and Bi), reproduced with permission from [44].

Compound	Band gap type	Energy gap (eV)
PNMg3	Direct band gap	2.60
AsNMg3	Direct band gap	2.41
SbNMg3	Indirect band gap	1.48
BiNMg3	Indirect band gap	1.42