Cosine distance to NdFeB

In our exploration of magnetic materials, we did some embedding via Orb v2 and some dimensionality reduction.

In this post, I'll share a continuation of that work where we characterize materials by their distance to the known-to-be-good permanent magnet Nd2Fe14B (mp-616958).

The idea is that encoded in the structure would be the characteristics that create strong coercivity and anisotropy. This is just a hypothesis, and weak one at that, but maybe there is signal in there somewhere.

With this dataset, we should be able to get a good sense of what might be a decent candidate worth further exploration.

Here are some that I've found so far:

• ZrFe12Si2B (mp-653838):

  • Magnetic density: 0.142

  • Curie: 596 K

  • Distance to NdFeB: 0.151

    ZrFe12Si2B

    .cif file

    CIF file for ZrFe12Si2B, a ferrimagnetic materials from Materials Project. https://next-gen.materialsproject.org/materials/mp-653838

    @mmoderwell

    #permanent-magnets1mo

• Fe22B6W (mp-1224794)

  • Magnetic density: 0.155

  • Curie: 714 K

  • Distance to NdFeB: 0.166

• Fe2NiP (mp-1224713)

  • Magnetic density: 0.092

  • Curie: 403 K

  • Distance to NdFeB: 0.204

• Nb3(Fe10B3)2 (mp-21666)

  • Magnetic density: 0.112

  • Curie: 562 K

  • Distance to NdFeB: 0.196

    Nb3(Fe10B3)2

    .cif file

    , a ferrimagnetic material from Materials Project. https://next-gen.materialsproject.org/materials/mp-21666

    @mmoderwell

    #permanent-magnets1mo

• VFe7 (mp-3334116)

  • Magnetic density: 0.175

  • Curie: 827 K

  • Distance to NdFeB: 0.227

Future work

• The use of Orb v2 could be something to tweak in this process. Instead, maybe try to embed materials with CHGNet. The difference would be that we're getting similar materials from a physical and mechanical perspective and less of a magnetic perspective. This would be because of Orb missing magnetic understanding in it's interatomic potential representation.

• Still running this experiment on 30,000 other materials. Takes a bit of time when there's that many materials.