In this paper, we studied the magnetic stability, structural, elastic and electronic properties of Ir₂FeAl full Heusler compound in the regular phase (Cu₂MnAl, prototype L2${}_1)$, by using the first principle of density functional theory, with the generalized approximation of the GGA gradient. We found that the ferromagnetic state of Ir₂FeAl is more stable than the nonmagnetic configuration at their lattice parameters equilibrium. This result was confirmed by the calculation of the cohesive energy. The stability is asserted by the elastic constants and the conditions of the mechanical stability criterion. The band structure and the calculated densities of states (DOS) of this alloy show a semi-metallic behavior. The ferromagnetic performance of Ir₂FeAl is confirmed by the total magnetic moment of 4.28 ${\mu }_B$, where its major contribution comes from Fe atoms. We estimated the Debye temperature of Ir₂FeAl from the average speed of sound. This is the first quantitative theoretical prediction of the elastic properties of the Ir₂FeAl compound, and it still awaits experimental confirmation.

本文研究了正则相Ir _{2 FeAl全霍斯勒化合物（Cu 2} MnAl，原型L2）的磁稳定性、结构、弹性和电子性能。${}_1）$，利用密度泛函理论第一原理，用GGA梯度的广义近似。我们发现，在晶格参数平衡时， Ir ₂ FeAl的铁磁态比非磁态更稳定。该结果通过内聚能的计算得到证实。稳定性由弹性常数和机械稳定性标准的条件确定。该合金的能带结构和计算的态密度 (DOS) 显示出半金属行为。 Ir ₂ FeAl的铁磁性能由4.28的总磁矩证实${\mu }_{乙}$，其中其主要贡献来自 Fe 原子。我们根据平均声速估算了 Ir ₂ FeAl的德拜温度。这是对Ir ₂ FeAl化合物弹性性能的首次定量理论预测，目前仍有待实验证实。