Multimegabar stability of bcc antimony and high-pressure systematics of neighboring group-15 elements
Phys. Rev. B 114, 144104 – Published 10 September, 2026
DOI: https://doi.org/10.1103/c1ll-52qj
Abstract
We extend the equation of state and phase stability of body-centered cubic (bcc) antimony (Sb) into the multimegabar regime using both first-principles calculations up to 436 GPa and experimental synchrotron x-ray diffraction in the diamond-anvil cell up to 258(6) GPa using Ne as a soft pressure-transmitting medium. We observe the complete sequence of pressure-induced phase transitions from Sb's A7 rhombohedral phase through the intermediate pressure incommensurate structures, including evidence for Sb-IV, and identify the onset of the bcc phase between 28.9(5) and 30.3(6) GPa. The high-pressure volumetric response of the bcc phase was fit to a third-order Vinet equation of state with parameters of , and . Density-functional theory confirms the stability and characterizes the elastic properties of bcc Sb up to 436 GPa. A Comparison with bcc As and Bi highlights the systematic trends in compressibility and electronic structure across these group-15 elements.