Certain theoretical crystal structures are thermodynamically possible but not yet synthesized
the verdict
SUPPORTED
the evidence backs this
confidence 88/100
Computational materials science frequently predicts thermodynamically stable crystal structures that have not yet been synthesized, a subset of which are later realized experimentally.
Evidence for · 3
Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements
2014 · cited by 101
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.
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.
Novel fast Li-ion conductors for solid-state electrolytes from first-principles.
2026 · cited by 1
Paper 10 uses high-throughput computational screening to identify previously unknown fast conductors from structural databases, highlighting how theoretical analysis discovers new structural candidates.