Nuclear Structure Factor Calculations

Hello - I’m trying to do a pretty simple nuclear structure factor calculation and am getting results that conflict with my own scripts so I’m a bit confused. I’m following along with this tutorial:

The crystal structure I’m using is the following:

UTe2 = CrystalStructure(“4.12 6.086 13.812”,“I m m m”, “U 0 0 0.13471 1.0 0.0;
Te 0 0.25058 0.5 0.0;
Te 0.5 0 0.298 0.0”)

I’m interested in the [110] and [020] reflections. Mantid seems to report that the structure factors for these peaks are the same (1133.53 barn?), and are much larger than my own python scripts which finds 1 and 11 barn respectively. Is this because the scattering lengths assumed in the calculation give structure factors in fm^2 rather than barn?


Hi, thanks for getting in touch, I’m one of the Mantid developers. We’ll investigate and then get back to you.


Could you let us know which version you are using? Also, here’s a link to the most up-to-date version of the documentation (Crystal structure and reflections).

I am on version 6.7.0.

Would you be able to share your script? That would make it easier to determine where any differences are coming from?