Certain theoretical crystal structures are thermodynamically possible but not yet synthesized
Computational materials science frequently predicts thermodynamically stable crystal structures that have not yet been synthesized, a subset of which are later realized experimentally.
The claim is specific, empirical, and testable regarding materials science and crystal structure prediction. Multiple retrieved papers (such as [0], [1], and [10]) discuss how theoretical models and crystal structure prediction algorithms successfully identify stable or potentially stable phases and compositions that are initially unsynthesized or previously unknown, with some subsequently being validated experimentally. There are no papers refuting this phenomenon.
Feng Yan, Xiuwen Zhang, Yonggang G. Yu, Liping Yu, Arpun Nagaraja, T. Mason, A. Zunger. Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements. 2014. https://doi.org/10.1038/ncomms8308
Paper 0 describes using theoretical quantum mechanical searches to predict a stable, never-before-synthesized crystal structure (TaIrGe) that was subsequently synthesized in the laboratory.
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Zian Chen, Zijun Meng, Tao He, Haichao Li, Jian Cao, Lina Xu, Hongping Xiao, Yueyu Zhang, Xiao He, Guoyong Fang. Crystal Structure Prediction Meets Artificial Intelligence.. 2025. https://doi.org/10.1021/acs.jpclett.4c03727
Paper 1 discusses crystal structure prediction methodologies that aim to predict thermodynamically stable periodic structures from compositions, bridging the gap between theoretical prediction and eventual synthesis.
Thakur TS, Ercole L, Marzari N. Novel fast Li-ion conductors for solid-state electrolytes from first-principles.. 2026. https://doi.org/10.1039/d5ee07336g
Paper 10 uses high-throughput computational screening to identify previously unknown fast conductors from structural databases, highlighting how theoretical analysis discovers new structural candidates.
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