The hidden sustainability bottleneck in high-entropy alloy design

Abstract: Because of the enormous number of possible compositions, comparable to the number of stars in the universe, high-entropy alloys (HEAs) constitute a virtually inexhaustible materials space with highly versatile properties. Among these systems, HEAs are often proposed as potential substitutes for critical elements such as rare earths or platinum group metals. However, random or incremental exploration strategies are neither practical nor efficient at this scale. Targeted materials selection guided by sustainability considerations is therefore essential, yet identifying sustainable HEA compositions remains highly challenging. Here, we perform a comprehensive sustainability assessment of 30,201 equimolar HEA compositions and identify a resilient shortlist (approximately 5\%) that consistently exhibits favorable sustainability profiles across multiple evaluation schemes. Our analysis integrates complementary criteria including carbon footprint, environmental, social and governance (ESG) risks, production compatibility, and resource availability. The resulting sustainability-based ranking provides a strategic roadmap for HEA research, enabling experimental efforts to be focused on compositions that are not only functionally promising but also scalable and resource-responsible. By aligning materials discovery with sustainability and supply constraints, this framework supports more efficient use of experimental resources while contributing to long-term industrial sustainability goals.