The structural, mechanical, electrical, thermodynamic and thermoelectric properties of CeFe₄P₁₂ and ThFe₄P₁₂employing first-principles calculations together with semi-classical Boltzmann Transport equations are investigated. It has been firmly proved that these materials fall within the category of semiconductors. The existence of band gap energies measuring 0.436 eV and 0.52 eV, respectively, supports the basis for this classification. Both materials are stable in terms of mechanics and dynamics. The Seebeck coefficient for ThFe₄P₁₂ is 762 V/K, while CeFe₄P₁₂ is 667 V/K at ambient temperature. For both materials, the electrical conductivity is on order, 106 S/m. The highest recorded figure of merit values for both materials is 0.14 for ThFe₄P₁₂and 0.10 for CeFe₄P₁₂at 900 K. Therefore, the theoretical findings provide a strong justification for future experimental investigations.

采用第一性原理计算和半经典玻尔兹曼输运方程研究了_{CeFe 4} P ₁₂和ThFe ₄ P ₁₂的结构、机械、电学、热力学和热电性质。已经有力地证明这些材料属于半导体范畴。带隙能量分别为 0.436 eV 和 0.52 eV 的存在支持了这种分类的基础。两种材料在力学和动力学方面都很稳定。_{在环境温度下，ThFe 4} P ₁₂的塞贝克系数为762 V/K，而CeFe ₄ P _{12的塞贝克系数}为667 V/K。对于这两种材料，电导率均为 106 S/m。在 900 K 下，这两种材料的最高品质因数记录为 ThFe ₄ P ₁₂为 0.14 ，CeFe ₄ P ₁₂为 0.10 。因此，理论结果为未来的实验研究提供了强有力的依据。