Theoretical Prediction and Experimental Realization of Missing Materials: Abstract No. INOR-716

Many chemically reasonable inorganic materials are missing from databases or literature. Two possible reasons are: (1) these materials are unstable; (2) they have been simply overlooked. Here we applied Inverse Design approach to systematically screen V-IX-IV group of 45 ternary ABX materials. High-throughput theory revealed 9 hitherto missing stable materials in this family. Combinatorialexperiment synthesized one of them TaCoSn and discovered another one TaCo2Sn, the first two reported ternaries in this chemical system. This example illustrates the promise of computationally driven experimental inorganic materials chemistry.