How to effectively plot an octahedron along with the $d$ orbitals of the metal atom at the center of the octahedron? Here is an example

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What kind of software can be used to draw this illustration? I'm not sure whether this question is suitable for this site, but I think it is related to presentation of results in matter modeling. If there is a more suitable site for this question, please tell me.

  • $\begingroup$ Try this: orbitals.com/orb/ov.htm. It can draw orbitals very well but not sure about octahedron. $\endgroup$
    – S R Maiti
    Jun 21, 2022 at 8:50
  • $\begingroup$ Take a look at this link where they used Jmol. $\endgroup$
    – Camps
    Jun 21, 2022 at 20:06
  • 1
    $\begingroup$ It’s been a while, but the shading reminds me of Mathematica. $\endgroup$ Jun 28, 2022 at 17:27

1 Answer 1


Before you can draw the orbitals, you first have to compute the wavefunctions for the material. This can be done with any number of software, a free example of this could be using Quantum Espresso (QE) for DFT calculation. After you have the wavefunctions for the system you should export them in a plottable format, such as xsf (in QE this is doeable with the pp.x executable). You can then plot the orbitals, polyhedra, and many more properties with, again, any number of software such as avogadro, VESTA, XCrysDen, and many more. An easy way (though not very flexible in my opinion) for doing all of this in a single software, but only for relatively simple systems, would be to use burai. This is a nice way of generating input files for QE, making simple DFT calculations and visualizing some aspects of the output.


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