Structural studies of AgSbTe2 under pressure: Experimental and theoretical analyses

• Crystal structure of AgSbTe2 has been refined using first-principles calculations.
• Ordering of Ag and Sb was confirmed.
• The spontaneous formation of two phases was demonstrated theoretically.
• Pressure-induced amorphization at 24.6 GPa was observed.
• The bulk modulus of AgSbTe2 was 56.3 GPa.

The crystal structure of AgSbTe2 has been refined using first-principles calculations, from which the ordering of the cations, Ag and Sb, was confirmed. The spontaneous formation of two (D4 and L11) phases at ambient and elevated pressure was demonstrated theoretically. The compound was also prepared and its high-pressure structural deformation sequence, ranging from ambient to 50.9 GPa, was observed with synchrotron radiation at room temperature. The compound underwent a pressure-induced amorphization (PIA) at 24.6 GPa and then started recrystallizing at 49.2 GPa. The bulk modulus (B0) and pressure derivative of the bulk modulus (Bp) were determined experimentally to be 56.3 ± 5.1 GPa and 4.3 ± 0.8, respectively. We suggest that large displacements of Te atoms to Ag vacancy positions are responsible for PIA and the recrystallization.