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

Table 1

Atomic positions of orthorhombic AsNCa₃ with space group Pbnm reproduced with permission of [38].

Ca (1)
Ca (2)	;	;
N	1/2, 0, 0; 0, 1/2, 0;	1/2, 0, 1/2; 0, 1/2, 1/2;
As	;	;