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One of the essential characterization techniques is to reveal the structural properties of NPs. The crystalline phase of NPs is provided with sufficient data. It also provides a rough image of the particle size through the Debye–Scherrer [8] formula. In the identification of single and multiphase NP [46] schemes, this approach worked well. However, in smaller NPs with a size smaller than hundreds of atoms, the acquisition and accurate measurement of structural and other parameters may be difficult. Besides, the XRD diffractogram can be affected by NPs with different interatomic lengths having more amorphous characteristics. To obtain accurate data, the diffractograms of bimetallic NPs must be contrasted with those of the corresponding monometallic NPs and their physical mixtures in this case. The best way to make a substantial difference is to measure the simulated bimetallic NP structural model with the spectra of XRD [47] observed.