Anti-perovskite nitride material $F{e}_{3}AlN$ is studied by using the density functional theory with generalized gradient approximation (GGA+U) approaches and the Monte Carlo simulation in the framework of the Ising model. The parameter of the unit cell has been optimized, the electronic band structure, the electronic density of states and the magnetic moments of the compound are discussed. Based on the energy calculations, the exchange interactions and the magnetic anisotropy are calculated in order to perform the Monte Carlo simulation. Therefore the obtained Curie temperature $T_c$=780 (K) of the compound is in agreement with the experimental one $T_c$=770 (K). The magnetic and magnetocaloric properties are also investigated, the maximum entropy change and the RCP values are 3.355 J/Kg.K and 638 J/Kg for h=5T, respectively. Based on the hysteresis loops, the energy product BH was calculated. The obtained $B{H}_{max}$ is equal to 1.26 (MGOe) above the ambient temperature. These results show that the $F{e}_{3}AlN$ compound can be a good candidate for both information storage applications and magnetic refrigeration.

抗钙钛矿氮化物材料 $F{\mathrm{电子}}_3\mathrm{一种}升N$使用密度泛函理论和广义梯度逼近 (GGA+U) 方法和在 Ising 模型框架内的 Monte Carlo 模拟进行研究。优化了晶胞的参数，讨论了化合物的电子能带结构、电子态密度和磁矩。基于能量计算，计算交换相互作用和磁各向异性以执行蒙特卡罗模拟。因此得到的居里温度${吨}_C$=780 (K) 的化合物与实验一一致 ${吨}_C$=770 (K)。还研究了磁性和磁热特性，最大熵变和 RCP 值分别为 h=5T 时的 3.355 J/Kg.K 和 638 J/Kg。基于磁滞回线，计算了能量积 BH。获得的$乙H_{米\mathrm{一种}X}$等于高于环境温度 1.26 (MGOe)。这些结果表明，$F{\mathrm{电子}}_3\mathrm{一种}升N$ 化合物可以成为信息存储应用和磁制冷的良好候选者。