MPX3 class of materials erroneously predicted to be ferromagnetic

Materials Project
,
1

Hi Materials Project,

The MPX3 class of materials (M= a transition metal like Ni,Fe,Mn,Co, X= a chalcogenide like S or Se) are known experimentally to be antiferromagnetic insulators, but it looks like all of them are predicted to be ferromagnetic in their materials project pages. Perhaps this is an issue with the initialization of the dft calculation, as my dft calculations confirm an antiferromagnetic structure for NiPS3.

Some of the entries I’m referring to are:
mp-676040
mp-5864
mp-8613
mp-676437

Best,
Miles
PhD Candidate
California Institute of Technology

2

Hi @Miles_Johnson!

Thanks for bringing this to our attention, can you share a reference for the particular AFM configurations you’re computing, or any structure files you might have for these?

These can be added to the next batch of computed structures.

Best,
Aaron