  One important yet exceedingly rare property of the cuprate high-temperature
superconductors is the presence of a single correlated $d$ band in the
low-energy spectrum, leading to the one-band Hubbard model as the minimal
description. In order to search for materials with interesting strong
correlation physics as well as possible benchmark systems for the one-band
Hubbard model, here we present a new approach to find one-band correlated
materials analogous to the cuprates by leveraging the emerging area of
materials informatics. Using the composition, structure, and formation energy
of more than half a million real and hypothetical inorganic crystalline
materials in the Open Quantum Materials Database, we search for synthesizable
materials whose nominal transition metal $d$ electron count and crystal field
are compatible with achieving an isolated half-filled $d$ band. Five Cu
compounds, including bromide, oxide, selenate, and pyrophosphate chemistries,
are shown to successfully achieve the one-band electronic structure based on
density functional theory band structure calculations. Further calculations
including magnetism and explicit on-site Coulomb interaction reveal significant
evidence for strong correlation physics in the five candidates, including Mott
insulating behavior and antiferromagnetism. The success of our data-driven
approach to discovering new correlated materials opens up new avenues to design
and discover materials with rare electronic properties.
