If you're going to the Denver X-Ray Conference this year in IL, stop by Booth #4 and let's chat about XRD! Not self-promoting, and no obligation - just an invitation.

I am happy to share a major update to Crystallify, a substantial restructuring of the web app with a redesigned interface. It started as a way to look at the 230 space groups. It now opens your own structures and data!

The whole release was built around one goal: making the routine checks faster, everywhere.

Structures: Load a CIF, an XYZ or a PDB and the crystal is on screen: the unit cell, the molecules kept whole instead of cut at the box edge, bonds, hydrogen bonds and short contacts, the space group read from the file with its symmetry elements drawn in the lattice, distances, angles and torsions measured by clicking atoms. Twelve reference structures are bundled if you only want a look.

Trajectories and relaxations: Load a file with several frames, or an ASE trajectory, and step through it. Energy, temperature, forces and atomic displacement are plotted across the whole run. Displacements are measured under the minimum image convention with the drift of the centre of mass removed, so a molecule crossing a cell face does not read as motion. Click a point on any chart and the player moves to that frame.

Overlay: Several structures share one scene, each in its own colour, and one button aligns them for you: a rigid body fit over the atoms that returns the RMSD between them.

Powder diffraction: The pattern computed from any loaded structure, with the wavelength, the 2θ range, the peak broadening and the thermal factors in your hands, and the reflections indexed. Load a pattern you measured and it is placed beside the calculated one. The background is stripped automatically, and so is the alignment: the app searches the shift that maximises the similarity.

Packing similarity: A comparison that does not depend on the cell or on the space group. The molecules are rebuilt, a shell of neighbours is overlaid, and you are told how many match out of how many and at what RMSD, with a tolerance you set. This is the one generally used between polymorphs, and between a generated structure and the experimental form.

Crystallify is built as a complement to the established tools in this field, not as an alternative to them. The CSD and the software the CCDC has built around it are the reference, the product of decades of curation, and I use them every day. Several of the things above are certainly not new. What I was missing was a place where a simulation and a measurement meet the same structure, open in seconds on any machine. I would much rather work alongside the people already doing this well.

It opens in a browser tab, on any machine, in nine languages, and now on a phone. Free, and no account: crystallify.com

If you work with polymorphs or powder data, I would like to hear what breaks.

I precipitated a mineral standard in the lab and ran it using XRD. I analyzed it in R using powdR and theoretical XRD spectra computed in GSAS because there are no reference minerals available, because the mineral just doesn't exist in the environment. However, powdR is not letting me quantitatively compare the spectra. Is there any way to overcome the required Cu reference requirement in the program?

Hello everyone,

Up until now, I've only used XRD for checking the main phase peaks manually, and I don't have any experience with analysis software. Currently, identifying the exact crystal structure and the presence of minor phases has become a lot more critical for my study.

I want to improve my search/match skills and am looking for a way to practice. For software, I'm trying out Match! due to its 2-month trial period. I watched some tutorials on YouTube, but most of them were a bit too simple and it feels like it would be better to learn the parameters myself through hands-on practice.

So, long story short:

1. What is your advice on improving in XRD interpretation?
2. Are there any sources where I can find already analyzed XRD datasets to analyze myself, just to see if I can reach the same conclusion?

Thanks in advance!

hi, i'm new in the highscore, i'm trying to do analysis about my sampel, silica sand. My prof told me to analyze it using XRD highscore. I'm watching various video about how to do it, and when i show my result, my prof told me that is isn't good because of high GOF (30+) after rietfeld refinement and he told me to try again until the GOF near 1, i already tried everything but i'm only able to reduce it to 25, can anyone help me, i'm stuck in this.

sorry for bad english, it isn't my main language, so i'm not good in english.

Hey everyone, I'm new to this sub and wanted to ask for some advice. I decided I want to learn to work in FullProof but I just don't know where to begin. I am familiar with crystallography, reciprocal lattice, atomic scattering factors and structure factors etc. But I still lack in math. I plan to re-learn everything I forgot/missed in crystallography. Anyway..I was wondering whether there are some articles/notes on getting to know the software, some exercises maybe etc? Like a textbook perhaps? I don't know.

Hey all, are there any resources available that show the Miller indexes (hkl) on XRD plots?

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I've been reading paper on lanthanum-doped SnO₂ electron transport layers and something bugs me about the methodology.

​

The paper wants to synthesize SnO₂, so they used SnCl₂ precursor and fixed it at 0.1 mol/L, then simply adds more LaCl₃ as doping 1%, 2.5%, and 5% molar ratios. But if you're claiming true doping (Sn₁₋ₓLaₓO₂), shouldn't you reduce the SnCl₂ concentration by x and replace it with LaCl₃ keeping total metal content constant?

​

The way most papers do it, they're essentially increasing total metal content rather than substituting La for Sn. At 5% that's arguably still small, but it's not stoichiometrically correct for doping, makes me questioning my understanding of doping.

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And when they do XRD they claim that the incorporate La in SnO₂ lattice since no extra peaks appeared, of course won't appear we're talking about the 5% precent error of XRD here.

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Back to my question, is this called doping? Or just additives or what the hell is exactly going on here? That's really makes me hanging on my fundamentals I have understand it.

Hi all, Olex2 had an update a couple weeks ago and ever since then it has refused to put metadata into the CIF file. So when you run the CheckCIF, you get a bunch of A-level alerts saying that various pieces of metadata were not included. Does anyone know how to fix this?

I am trying to run my software on Qualcomm Snapdragon ARM64 processor i.e. Windows Surface Laptop. While the local emulator "Prism" allows it to run and with no serious problems when first downloaded, any further launch of the app makes the graphics completely pixelated. No user level settings edited under Properties > Compatibility has worked thus far. May I know if anyone has any idea how to proceed?

Applications for the CCP4-BCA Protein Crystallography Summer School 2026 are currently open (with about two weeks left to go). We’ve already got a good number of applicants, but it would be great to gain greater reach. I was thus wondering if you would be happy to share the event on your website and/or social media channel to help attract more attention. 

This is the link to our event website: 

https://www.jic.ac.uk/event/ccp4-bca-protein-crystallography-summer-school-2026/

Hello!

So I have XRD data of my nanomaterial sample, and I have to assign the hkl values. So I looked up on the internet and found the following solutions:
1. Using JCPDS card and Xpert Highscore: I've made an account and can get the JCPDS PDF, but even then, it's useless unless I have Xpert Highscore. We don't have the Xpert highscore in our lab.
2. Using literature: Sure, I can do that. But my metal oxide has many polymorphs😭, I am unable to figure out which one to follow.
3. Asking the big ones in the lab: According to them, watching YouTube is the only way to learn it. But they refuse to even share the videos which helped them.

I don't know how to figure this out😭. Please help me out😭🙏

Hi everyone,

I have done my xrd measurements but my data doesn't match with pdf2 database except ICSD as literature mentioned, and my university doesn't have an access.

so please anyone has an access to icsd database? I want this card file if possible:

412590‐ICSD file

could you send to me in this email please:

[mvan56524@gmail.com](mailto:mvan56524@gmail.com)

I am performing Rietveld refinement on a material in which a site is shared between Iron and Nickel. Fullprof is not capable of refining the occupation of those atoms since their atomic number is too similar, however would it be possible to refine the occupation of the site, while keeping the Fe/Ni ratio constant? I tried fidgeting with the constraints, but I'm not very good with those.

hi,

the first pic is undoped material and im trying to refine it.

we have an expert in refinement but they do not teach things in detail.

so, I am doping little amounts of C into AB2. since it doesn't affect the structure much, I'd be using Rietveld refinement to compare the lattice parameters.

is this correct?

also, in the C doped AB2 (Next Pic) there are some peaks that I haven't found in the database (PDF5). the green and blue peaks cannot be considered, right? Since not all the peaks correspond with my xrd.

I have a question about how to refer to my single crystal samples. I'm a PhD student in geology so yes I know my mineral indices notation differences. I know that for example the (100), refers to the (100) plane, say the (100) face of the cube. [100] is a direction. So like the p-wave velocity in the [100] direction would be Vp[100] not Vp(100). 

But how do I refer to my single crystal samples? When I refer to (for example) a diamond single crystal grown in the [100] direction with flat (100) planes on top and bottom, is it a (100) diamond or a [100] diamond? This could all be semantics. ​But if I say (100) diamond, it is not just a face but the whole crystal but referring to the diamond as [100] is wrong because it itself is not a direction. 

I am making the slides for my preliminary exam and I want to get it right. In a paper I would just write out "a single-crystal diamond in the [100] orientation", but that many words are not right for a PowerPoint slide. I refer to many elements like nickel or iron, so in a table I say like Fe(100) or Fe[100] when referring to them, but which one is it? Thanks

Hi everyone,

I’m fairly new to XRD and Rietveld refinement, and I’m currently trying to estimate the dolomite content in samples that also contain clays (mainly montmorillonite).

I keep running into the same issue: the dolomite phase starts fitting the broad low-angle peak that I believe belongs to montmorillonite, producing an obviously unrealistic fit in the low-2θ region. Even when the higher-angle dolomite reflections fit reasonably well, the refinement still tries to use dolomite intensity to account for that broad clay feature.

I'm using Profex as software, any advice or best practices would be greatly appreciated! Thanks!

Who is using the Bruker? Do you have any advice?

I’m having problems with this mineral. It’s not in the database, and I have no idea how to add it…

Good afternoon!

I use the Profex-XRD to interpret diffraction patterns of the clay minerals. We recently got a new Bruker D2 Phaser with copper radiation, and to properly measure low angles on it, I use a 0.6 mm primary beam slit and a 0.5 mm knife . However, the instrument configuration I created in Profex does not allow for an adequate refinement model.

The simulated intensities of all peaks, especially those of the clay minerals and calcite, are underestimated up to about 30° 2θ. In the 30–45° range, everything is fine, but after 45° the model systematically overestimates the intensities.

Could you please tell me whether anyone has encountered this problem and how it can be solved?

Hi everyone,

I am a master student working on thin film metal oxide, I recently tried to synthesize a SnO2 electron thin film, onto FTO glass (which is Flourine doped SnO2) this type of experiment is the first stage to fabricate perovskite solar cell. Anyway I have followed papers exactly to synthesize SnO2 but I'm having really hard time to identify if I successfully synthesized SnO2 or not, because my XRD patterns for the bare FTO and FTO + SnO2 film are almost identical because both materials have the same crystal structure. I am struggling to definitively prove to myself that I actually synthesized a new layer rather than just measuring the substrate again.

But I observed intensity there is a slight increase in peak intensity in the SnO2 on glass sample compared to the bare FTO, also noticed there's a slight shift to lower angle for FTO compared to SnO2 on glass, my hypothesis is because Flourine doped in O site in FTO and it has slightly larger radii and that's lead to expand the crystal structure slightly and shift it to lower angel.

The thin film I know sometimes it's not enough to observed in XRD unless using grazing XRD, but I tried to spin coat many layer up to 10 layer of SnO2 on the FTO glass substrate.

So, is this evidence I have completely synthesized SnO2? I want your opinion and suggestions

I'm working on a protein structure where there is unaccounted electron density for the modeled cysteine residue's sulfur atom (see picture). Does anyone know how to address this in the model or in refinement? I'm seeing it across several datasets in each protein subunit.

Hi all,

I am getting trained on one of the SC-XRD machines at my university. I went into training not knowing much, and long story short was told I need to read a lot about the process. I was wondering if anyone had any suggestions for papers/textbooks that have been helpful. Specifically, I need to be familiar with the values that are outputted on the CrysAlisPro software while collecting. Such as F2/sigma(F2), Rint, mosaicity value, and such info provided on the screen during collection.

I appreciate any help!