Crystal structure CIF fetched from Materials Project for mp-5182
Created by route
Fetch a material CIF from Materials Project
Fe14Nd2B relaxed with Prophet 1
Fe14Nd2B relaxed with Prophet-OAME-MBD, with ferromagnetic local moments from Prophet-Spin (Ms = 1.826 T) in the atomsite_moment loop.
Magnetic materials benchmark set
Checked CIFs for benchmarking magnetic models, each paired with its Materials Project ID and experimental reference values: magnetic order, ordering temperature, moment, saturation magnetization, and lattice parameters. Every CIF passed a relaxation check (checkrelaxactionid), and the step count and volume change are recorded. A null expected value means the value is not asserted. Rows with status donotuse flag known-bad files that circulate on Ouro. cifsource says whether the cell is an experimental structure or a Materials Project PBE cell.
On rare-earth magnets, Prophet models the iron and cobalt, not the rare earth
Relax and Curie routes on nine rare-earth magnets. Nd, Sm, and Y carry no moment. Gd does, but couples the wrong way. Cobalt Curie temperatures run about 25% low, and Sm2Fe17 is twice too high.
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature