Searching for high magnetization density in bulk Fe: the new metastable Fe${}_6$ phase

Koichiro Umemoto, Burak Himmetoglu, Jian-Ping Wang +2

We report the discovery of a new allotrope of iron by first principles calculations. This phase has $Pmn{2}_1$ symmetry, a six-atom unit cell (hence the name Fe${}_6$), and the highest…