The complete thermodynamic description of the niobium-fluorine system is presented for the first time in this work. It results from a critical evaluation of the available experimental data and new thermodynamic calculations. In total, three niobium fluoride solid phases (NbF₃, NbF₄ and NbF₅) and seven gaseous species (NbF, NbF₂, NbF₃, NbF₄, NbF₅, Nb₂F₁₀ and Nb₃F₁₅) have been considered during the assessment. Novel data for all the gaseous species were calculated combining density functional theory (DFT), for the prediction of the molecular parameters, and statistical mechanical calculations, for the determination of the thermal functions (i.e. standard entropy and heat capacity). The developed thermodynamic model was found to correctly reproduce all the available experimental data and was used to calculate the Nb-F phase diagram, which is presented in this work as well.

这项工作中首次介绍了铌-氟系统的完整热力学描述。它来自对可用实验数据和新的热力学计算的严格评估。总共三个氟化铌固相（NbF ₃，NbF ₄和NbF ₅）和七个气态物质（NbF，NbF ₂，NbF ₃，NbF ₄，NbF ₅，Nb ₂ F ₁₀和Nb ₃ F ₁₅）已在评估过程中被考虑。结合密度泛函理论（DFT）来计算所有气态物种的新数据，以预测分子参数，并进行统计机械计算，以确定热功能（即标准熵和热容）。发现开发的热力学模型可以正确地再现所有可用的实验数据，并被用于计算Nb-F相图，该图也将在本文中介绍。