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Synthesis of new materials demands structural analysis tools suited to theparticularities of each system. Van der Waals (vdW) materials are fundamentalin emerging technologies of spintronics and quantum information processing, inparticular topological insulators and, more recently, materials that allow thephenomenological exploration of the combination of non-trivial electronic bandtopology and magnetism. Weak vdW forces between atomic layers give rise tocomposition fluctuations and structural disorder that are difficult to controleven in a typical binary topological insulators such as Bi2Te3. The addition ofa third element as in MnBi2Te4 makes the epitaxy of these materials even morechaotic. In this work, statistical model structures of thin films on singlecrystal substrates are described. It allows the simulation of X-ray diffractionin disordered heterostructures, a necessary step towards controlling theepitaxial growth of these materials. On top of this, the diffraction simulationmethod described here can be readily applied as a general tool in the field ofdesign new materials based on stacking of vdW bonded layers of distintelements.

X-ray diffraction tools for structural modeling of epitaxic films of an intrinsic antiferromagnetic topological insulator