A first-principles study of cementite (Fe3C) and its alloyed counterparts: Structural properties, stability, and electronic structure

The predicted ground-state structure of Mn3C (a high-temperature phase and isotopic with Fe3C), but having a non-collinear anti-ferromagnetic structure with [0 0 1] magnetization direction. Predicted ground-state structure of Mn3C. Directions of the equilibrium local magnetic moments are shown with arrows.106