New Database Reveals Over 90,000 Topological Materials

Recently, in a paper published in the journal of Science, scientists mapped the electronic structures of more than 96,000 natural and synthetic crystalline materials with the help of multiple supercomputers and applied a complex algorithm to screen out known topological phases or crystals with persistent electronic behavior.

Topology is a branch of mathematics. In recent years, scientists have applied the concepts of topology to the discovery of electronic materials with similarly powerful properties. Topological phases of matter in three-dimensional solid-state materials have been widely employed to observe and manipulate exotic effects, such as the interconversion of electrical currents and electron spins, the simulation of exotic theories from high-energy physics, and the storage and manipulation of quantum information under appropriate conditions.

Scientists are always looking for more topological materials. The topological materials were considered very rare for a long time, as very few had been found. However, a new database uncovered by the latest research reveals a new group of topological materials to be explored.

The Inorganic Crystal Structure Database, or ICSD, is currently the largest materials database available, containing the atomic and chemical structures of more than 193,000 crystals. The team filtered out structures with corrupted files or incomplete data after downloading the entire ICSD, getting just over 96,000 structures for processing. On top of that, the researchers obtained the electronic band structure diagram of each material through a special calculation. Utilizing the screening technique of topological quantum chemistry, the researchers looked for certain stable electronic phenomena from the electronic structure. The researchers discovered a surprising number of natural topological materials, some of which display more than one topological state under certain conditions.