Fe8B4 relaxed with Prophet-OAME-MBD, with ferromagnetic local moments from Prophet-Spin (Ms = 1.909 T) in the _atom_site_moment loop.
Created by route
Relax a structure and return a magCIF with ground-state moments
Fe2B (I4/mcm) benchmark
Experimental Fe2B, CuAl2 type (I4/mcm), a = 5.109 Å, c = 4.249 Å, Fe 8h x = 0.1661, B 4a. Twelve-atom conventional cell.
Prophet relaxes magnets to about 1%, and its ferromagnetic Curie temperatures are off by 20% on average
Relax and Curie routes on ten materials with known lattices and ordering temperatures. Lattices land within about 1%, except MnBi's c axis. MnBi's order and the oxide Néel temperatures miss.
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature