Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds

Abstract

Chemists and material scientists have often focused on the properties of previously reported compounds, leaving out numerous unreported but chemically plausible compounds that could have interesting properties. For example, the 18-valence electron ABX family of compounds includes the half-Heusler subgroup, and features examples of topological insulators, thermoelectrics and superconductors, but only 83 out of 483 of these possible compounds have been made. Using first-principles thermodynamics we have examined the theoretical stability of 400 unreported members and predict that 54 should be stable. 15 previously missing materials, now predicted stable, were grown in this study; X-ray studies agreed with the predicted crystal structure in all 15 cases. Among the characterized properties of the missing compounds are potential transparent conductors, thermoelectric materials and topological semimetals. This integrated process-prediction of functionality in unreported compounds followed by laboratory synthesis and characterization-could be a route to the systematic discovery of hitherto missing, realizable functional materials.

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Cited by in corpus (10)

• A General-Purpose Machine Learning Framework for Predicting Properties of Inorganic Materials
• Lattice thermal conductivity of Ti${}_x$Zr${}_y$Hf${}_{1-x-y}$NiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes
• Ultra-High Thermoelectric Power Factors in Narrow Gap Materials with Asymmetric Bands
• Shallow impurity band in ZrNiSn
• Hole-doped cobalt-based Heusler phases as prospective high-performance high-temperature thermoelectrics
• Electronic transport computation in thermoelectric materials: From ab initio scattering rates to nanostructures
• Electronic and vibrational spectroscopy of miscible MgO-ZnO ternary alloys
• Spin and current transport in the robust half-metallic magnet $c$-CoFeGe
• An Enormous Class of Double Half-Heusler Compounds with Low Thermal Conductivity
• Carrier scattering considerations and thermoelectric power factors of half-Heuslers