Hello Muhammad,

To check for known crystalline phases, I recommend the Materials Project database. https://materialsproject.org/ You will need to create an account, but it doesn't cost anything. If you have access to the ICSD, it also has a more extensive selection of experimental crystal structures. https://icsd.fiz-karlsruhe.de

If your material is a new one that hasn't been studied before, the best way to find its structure is to use a structure search program like CALYPSO or USPEX. These systematically test the stability of many different structures. However, these are computationally expensive, so you may be limited to just trying some crystal structures based on those of similar materials. For example, if I didn't know the structure of Ga2O3, I would try calculating its energy with the known structures of Al2O3 and In2O3.

For amorphous materials, in general, you need to randomly create many starting structures and test them all to get a representative sample of their energetic stability. This paper is a good outline on how to do that. Article Thermodynamic limit for synthesis of metastable inorganic materials

Finally, I assume that the DOS plot has 0 eV located at the Fermi level (the highest occupied state). If this is the case, the material is a metal (at least according to DFT, which underestimates band gaps), but to learn more about it you should plot the projection of the density of state onto individual atomic orbitals. This will show important details like the nature of the conduction band maximum and valance band minimum, and the crystal field splitting of any transition metal elements.

Hello Steven,

Thanks for the help. I am actually using a known material but I want to dope it, see how the crystal properties change, would the doping lead to an interesting phase change material or not. Would CALYPSO and USPEX help me in this?

Thanks again for the article, I would go through it.

I think CALYPSO or USPEX are unnecessary if the material is known. If your material is AX, and you are doping it with B, you can just take all the known phases of AX, BX, and AB, and calculate their energies at your preferred doping concentration, along with some randomly generated and relaxed amorphous structures. This will tell you which phase or phase mixture is the ground state.

Dear users,

on this account, I would like to focus attention regarding this topic on the xenobiotics (APIs), e.g. atorvastatin, irbesartan etc. What is the most recommended method to solve the interactions within the amorphous structure of particular APIs from the theoretical standpoint with respect to their experimental NMR, IR spectra?