# Half-Heusler alloy LiBaBi: A new topological semimetal with five-fold band degeneracy

## TL;DR

This study predicts a new half-Heusler alloy, LiBaBi, as a topological semimetal with unique five-fold band degeneracy and pressure-induced phase transition, expanding the family of topological materials for experimental research.

## Contribution

First-principles prediction of LiBaBi as a novel topological semimetal with unconventional degeneracies and SOC effects, introducing a new material in the topological semimetal class.

## Key findings

- LiBaBi is a topological semimetal with five-fold degeneracy.
- SOC induces a transition from insulator to nodal-surface semimetal.
- Pressure causes a phase transition to a trivial insulator.

## Abstract

Based on first-principles study, we report the finding of a new topological semimetal LiBaBi in half-Heusler phase. The remarkable feature of this nonmagnetic, inversion-symmetry-breaking material is that it consists of only simple $s$- and $p$-block elements. Interestingly, the material is ordinary insulator in the absence of spin-orbit coupling (SOC) and becomes nodal-surface topological semimetal showing drumhead states when SOC is included. This is in stark contrast to other nodal-line and nodal-surface semimetals, where the extended nodal structure is destroyed once SOC is included. Importantly, the linear band crossings host three-, four-, five- and six-fold degeneracies near the Fermi level, making this compound very attractive for the study of `unconventional' fermions. The band crossing points form a three-dimensional nodal structure around the zone center at the Fermi level. We identify the surface states responsible for the appearance of the drumhead states. The alloy also shows a phase transition from topological semimetal to a trivial insulator on application of pressure. In addition to revealing an intriguing effect of SOC on the nodal structure, our findings introduce a new half-Heusler alloy in the family of topological semimetals, thus creating more avenues for experimental exploration.