摘要:AbstractThe high-pressure structural, vibrational and electrical properties for realgar were investigated by in-situ Raman scattering and electrical conductivity experiments combined with first-principle calculations up to ~30.8 GPa. It was verified that realgar underwent an isostructural phase transition at ~6.3 GPa and a metallization at a higher pressure of ~23.5 GPa. The isostructural phase transition was well evidenced by the obvious variations of Raman peaks, electrical conductivity, crystal parameters and the As–S bond length. The phase transition of metallization was in closely associated with the closure of bandgap rather than caused by the structural phase transition. And furthermore, the metallic realgar exhibited a relatively low compressibility with the unit cell volumeV0 = 718.1.4 Å3and bulk modulusB0 = 36.1 GPa.Graphical abstractDisplay OmittedHighlights•The structural, vibrational and electrical properties of realgar are studied up to ~30.8 GPa.•A ~6.3 GPa of isostructural phase transitionin realgar is well verified.•The realgar undergoes a ~23.5 GPa of metallization phase transition.•The metallization is in closely related to the closure of band gap.