Searching for high magnetization density in bulk Fe: the new metastable Fe₆ phase

We report the discovery of a new allotrope of iron by first principles calculations. This phase has $Pmn2_1$ symmetry, a six-atom unit cell (hence the name Fe$_6$), and the highest magnetization density (M$_s$) among all known crystalline phases of iron. Obtained from the structural optimizations of the Fe$_3$C-cementite crystal upon carbon removal, $Pmn2_1$ Fe$_6$ is shown to result from the stabilization of a ferromagnetic FCC phase, further strained along the Bain path. Although metastable from 0 to 50 GPa, the new phase is more stable, at low pressures, than the other well-known HCP and FCC allotropes and smoothly transforms into the FCC phase under compression. If stabilized to room temperature, e.g., by interstitial impurities, Fe$_{6}$ could become the basis material for high M$_s$ rare-earth-free permanent magnets and high-impact applications such as, light-weight electric engine rotors or high-density recording media. The new phase could also be key to explain the enigmatic high M$_s$ of Fe$_{16}$N$_2$, which is currently attracting an intense research activity.