High-entropy materials (HEMs) enable essential technologies, and their properties are determined by multiple principal elements and their positions. Deciphering the atomic structure of HEMs is an essential prerequisite to elucidate their structure-property relationships. Although efficient heuristics has been developed to identify atomic structure, its implementation seems powerless to the near-infinite configuration space of HEMs. Here we propose a configuration decomposition strategy that allows an incredibly efficient search of an optimal special quasirandom structure (SQS) for random multicomponent alloys. Taking body-centered-cubic and face-centered-cubic ternary/quaternary alloys as examples, we demonstrate that the search efficiency for an optimal SQS by our strategy estimates to be more than ${10}^4\text{−}/{10}^7$-fold higher than the traditional exhaustive method; furthermore, the searched SQSs are far superior to those generated by a Monte Carlo simulated annealing technique. The proposed strategy is universal, and when combined with the Monte Carlo simulated annealing technique, it is possible to significantly further accelerate the search speed of a SQS. Our approach can thus identify the SQS of HEMs, a challenge currently considered impractical, and establishes the base for exploring the structure-property relationships of multicomponent materials.

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• Crystal structure
• Disordered alloys
• Cluster expansion
• Materials modeling