Table 2 Comparing our predictions with a literature model’s.

Composition	Ideal half-Heusler	Gzyl et al	Our	Identified Primary Phase*	Primary phase
	E_hull (meV/atom)	Synthesizability	Synthesizability		E_hull (meV/atom)
MnRhPb	264	0.935	0.401	Phase Separated	–
MnPdIn	302	0.885	0.470	full-Heusler (MnPd₂In)	0
MnNiSn	93	0.879	0.616	full-Heusler (MnNi₂Sn)	6
VRhSn	122	0.556	0.726	half-Heusler (disordered)	461
MnPdSn	166	0.918	0.740	half-Heusler (disordered)	190
MnRhSn	190	0.895	0.778	half-Heusler (disordered)	104
MnRuSb	163	0.719	0.779	full-Heusler (disordered)	259

We simulate XRD patterns (see Supplementary Figs. 4 and 5) to identify each compound’s primary phase, and calculate the primary phase stabilities using DFT. All compositions are unstable in the half-Heusler structure, thus our model considers a composition synthesizable as a half-Heusler when its synthesizability >0.75. MnRhPb decomposition products are not reported, thus the stability is not calculated. *: multiple phases are observed for all compositions, but only the primary phase is shown here. Table summarizing our predictions compared to those made by Gzyl et al.⁴⁵ for the seven compositions their model predicted to be half-Heusler.

Quick links

Search