Recently, high pressure (HP) experiment discovered that a conventional Bi₂S₃ compound was unstable and decomposed into new stoichiometric BiS₂ and BiS upon compression, inspiring our efforts to evaluate this decomposed view in other V-VI A₂B₃ compounds. By combing crystal structure prediction with first-principle calculations, here the HP behavior of antimony trisulfide (Sb₂S₃) was investigated in order to testify whether or not it can also be driven to decompose into new stoichiometry. As expected, the Sb₂S₃ compund was found to be only stable up to 36 GPa, above that, it is also decomposed into two new stoichiometries SbS₂ (Cmca) and SbS (Pm-3m). Interestingly, before this decomposition, a novel disordered bcc-like phase P4bm-Sb₂S₃ is uncovered for the first time. Upon reaching to 69 GPa, another decomposition reaction of SbS₂→SbS+S is revealed to occur in the Sb-S compounds. Our findings give fresh insights into the HP activity of the Sb₂S₃ compound and deepen the understanding of pressure-induced decomposition in the group of V-VI A₂B₃ compounds.

最近，高压 (HP) 实验发现，传统的 Bi ₂ S ₃化合物在压缩时不稳定并分解为新的化学计量的 BiS ₂和 BiS，这激发了我们在其他 V-VI A ₂ B ₃化合物中评估这种分解观点的努力。通过将晶体结构预测与第一性原理计算相结合，这里研究了三硫化二锑 (Sb ₂ S ₃ )的 HP 行为，以证明它是否也可以被驱动分解为新的化学计量。正如预期的那样，发现Sb ₂ S ₃化合物仅在 36 GPa，在此之上，它还分解为两个新的化学计量 SbS ₂ ( Cmca ) 和 SbS ( Pm -3 m )。有趣的是，在此分解之前，首次发现了一种新的无序类bcc相P 4 bm -Sb ₂ S ₃。在达到 69  GPa 时，SbS ₂ →SbS+S 的另一个分解反应被揭示在 Sb-S 化合物中发生。我们的发现为 Sb ₂ S ₃化合物的 HP 活性提供了新的见解，并加深了对 V-VI A ₂ B组中压力诱导分解的理解₃化合物。