All Topological Bands of All Nonmagnetic Stoichiometric Materials

Abstract

Topological Quantum Chemistry and Symmetry-Based Indicators have facilitated large-scale searches for materials with topological properties at the Fermi energy ($E_F$). We report the completion of a publicly accessible catalog of stable and fragile topology in all of the bands both at and away from $E_F$ in the 96,196 processable entries in the Inorganic Crystal Structure Database. Our calculations represent the completion of the symmetry-indicated band topology of known nonmagnetic materials, and enable the discovery of repeat-topological and supertopological materials, which include rhombohedral bismuth and Bi${}_2$Mg${}_3$. We find that 52.65% of all materials are topological at $E_F$, roughly $2/3$ of bands across all materials exhibit symmetry-indicated stable topology, and that 87.99% of all materials contain at least one stable or fragile topological band.

212 pages, 108 figures, 34 tables. Final version. The Topological Materials Database is available either at the website https://www.topologicalquantumchemistry.com or its mirror https://www.topologicalquantumchemistry.fr

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• Predicting Many Crystal Properties via an Adaptive Transformer-based Framework
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• Topology, oxidation states, and charge transport in ionic conductors