Hello Ismail Shahid
I would like to precisely understand what you need. I imagine that you have done or will do a XRD analysis of some material, and you want to get the CIF file correspondent to this material. If this is the case, you can look in the online databases like Crystallography Open Database or Cambridge Crystallographic Data Centre. In these databases, you can find CIF files for many materials. I might say though that you will find more than one CIF file for many of them. Eg: TiO2 has more than one crystal structure, and the CIF files will be different. So, you may have a little work to find some of them.
But also I have to ask why do you need the CIF files.
Best regards,
Ricardo Tadeu
Ricardo Tadeu Maia Thank you sir, I tried these options but i didnot find the exact CIF file of the materials which I synthesized. I need CIF file for DFT calculations.
If I understand your problem correctly, you have performed an XRD measurement on your material (sample). You have the data from the measurement - the diffractogram - and you want to get a CIF file from it? Is this the case?
If so, you need to go through the elementary steps of the crystallographic process from powder diffraction data to the final form, such as a crystal structure:
1. determine the unit cell dimensions (preferably for phases for a mixture),
2. determine the space group (preferably for phases for a mixture),
3. solve the structure (there are several ways to do this - by various methods from scratch, by substitution and modification of a similar structure from the database),
4. refine the structure.
Once you have the structural data of the packing of the unit cell, you can use it for calculations, e.g. export it to a CIF file.
Is this what you are looking for?
Hi @Ismail Shahid
I have gone through all the discussion before posting my perspective of the answer to your question. I understood that you have a new synthesized sample for which you have the XRD data. For that XRD data/sample you need CIF file. If you not getting aany CIF file related to your sample structure from open database (American database, COD etc.), that means you have synthesized a new sample composition that's the reason for the same sample you are not getting the CIF file.
If this is the scenario, then you to perform the refinement process (many softwares are available to do this XRD refinement process) to refine your sample structure to get all the parameters need to build a crystal structure. Then you can convert the PCR file to CIF file.
By using those structural parameters you can model your structure in VESTA software (other software also you can try).( NO NEED OF CIF FILE for this process).
For DFT calculation you just need those structural parameters to perform your band structure calculation and DOS calculation. So no need of cif file.
But you want CIF file, you can create for your own sample after refinement of your sample XRD data.
Hope you will get some idea from this.
Thank you. Feel free to contact.
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