A computed energy map sends a Liverpool lab to one corner of a five-element oxide system, and two new crystal structures turn up there
What happened: C. Collins, Matthew J. Rosseinsky and colleagues at the University of Liverpool built candidate structures across Y-Sr-Ca-Ga-O by stacking perovskite-like blocks and ranked their energies with DFT; the lowest sat 8 meV/atom above the line of known stable compounds. In 34 reactions around that composition they made two new phases and solved their structures: one related to melilite, one a 64-fold perovskite superstructure.
Why it matters: It is the earliest result on the record from the lab Matter Machine came out of. The computation chose where to search, not what would form: the paper says a candidate structure need not be the real one, and its best candidate sits above the new stability line. No useful property was measured, and the same team made the prediction and the check.