Using first-principles calculations we have investigated the stability, mechanical, electronic structure, and optical properties of the newly synthesized imidooxonitridophosphate (AlP₆O(NH)₂N₉). We found that this compound is dynamically stable and it satisfies the Born criteria for mechanical stability. The mechanical properties are evaluated by Voigt-Reuss-Hill approximation and according to Poisson’s and Pugh’s ratios, the AlP₆O(NH)₂N₉ can be classified as a brittle material. In addition, we found that the calculated PBE electronic band structure revealed that the AlP₆O(NH)₂N₉ is a semiconductor with an indirect band gap of 1.46 eV. Also, the investigated optical properties of the AlP₆O(NH)₂N₉ demonstrates an anisotropic optical behavior for a photon energy less than 25 eV. All these properties make it a good candidate as a luminescent sensor.

使用第一性原理计算，我们研究了新合成的亚氨基氧杂三磷酸盐（AlP ₆ O（NH）₂ N ₉）的稳定性，机械，电子结构和光学性质。我们发现该化合物是动态稳定的，并且满足机械稳定性的Born标准。通过Voigt-Reuss-Hill近似评估机械性能，并根据泊松比和普格比，将AlP ₆ O（NH）₂ N ₉归类为脆性材料。此外，我们发现计算得出的PBE电子能带结构表明AlP ₆ O（NH）₂ N ₉是具有1.46 eV间接带隙的半导体。而且，研究的AlP ₆ O（NH）₂ N ₉的光学性质表明，对于光子能量小于25 eV的各向异性光学行为。所有这些特性使其成为发光传感器的理想选择。