Based on the ab-initio calculations the thermodynamics of the Sb₂Se₃ intermediate phase was modeled and used in the calculations of the Sb–Se phase diagram together with the thermodynamic properties of liquid phase elaborated by the association model. The modeled heat capacity of Sb₂Se₃ phase shows excellent agreement with the experiment data available in the literature in the wide temperature range. The calculated equilibrium lines of the Sb–Se phase diagram good correlate with the experimental ones. The determined thermodynamic parameters can be applied in future calculations of the high-ordered systems and for determination of the Sb₂Se₃ thermoelectric properties.

基于从头算的计算，对Sb ₂ Se ₃中间相的热力学进行了建模，并将其与关联模型阐述的液相的热力学性质一起用于Sb-Se相图的计算。在较宽的温度范围内，Sb ₂ Se ₃相的模型热容量与文献中提供的实验数据非常吻合。Sb-Se相图的平衡线的计算与实验相符。所确定的热力学参数可以应用于高级系统的未来计算中，以及用于确定Sb ₂ Se ₃热电性质。