Table 1. Summary of Stability and Predicted Properties for 9 Compositions Evaluated for Viability as Nitride Perovskites^a.

formula	P(τ)	t	μ	ΔHf (eV/atom)	ΔHd (eV/atom)	Eg (eV)	Egd (eV)
CeNbN3	1.00	0.87	0.42	–1.132	–0.086	0.63	0.63
CeTaN3	1.00	0.87	0.42	–1.314	–0.115	0.65	0.65
CeMoN3	0.98	0.96	0.38	–0.887	–0.133	metal	metal
CeWN3	0.98	0.95	0.39	–1.021	–0.249	metal	metal
LaMoN3	0.98	0.96	0.38	–0.867	–0.182	0.55	0.55
LaWN3	0.98	0.96	0.39	–1.011	–0.309	1.11	1.11
YMoN3	0.94	0.87	0.38	–0.870	–0.023	1.18	1.30
YWN3	0.94	0.86	0.39	–0.998	–0.135	1.07	1.18
InMoN3	0.55	0.82	0.38	0.212	0.368	1.00	1.02

^aP(τ) is the probability of forming the perovskite on the basis of the recently introduced tolerance factor, τ (values > 0.5 indicate perovskite). t is Goldschmidt’s tolerance factor, with values between 0.8 and 1.1 usually indicating perovskite is plausible. μ is the octahedral factor, where values > 0.38 indicate the B cation can likely be coordinated by at least six anions. ΔH_f is the formation enthalpy, ΔH_d is the decomposition enthalpy, E_g is the band gap, and E_gd the direct band gap, all computed with PBE.³⁸.