Study of stability and structural and magnetic ordering in (Cr$_{1-x}$Fe$_x)_3$C$_2$ magnetic MXene

The thermodynamic stability and the magnetic and electronic properties of a new two-dimensional magnetic compound (Cr$_{1-x}$Fe$_x)_3$C$_2$ belonging to the MXen family have been analyzed using ab initio calculations and the cluster approximation. The most stable structure and magnetic configuration of (Cr$_{1-x}$Fe$_x)_3$C$_2$ have been proposed taking into account the functionalization of the surface with fluorine and oxygen. For the first time, a stable and promising ferrimagnetic MXene (Cr$_{1/3}$Fe$_{2/3}$)$_3$C$_2$ with a high magnetic moment per cell has been discovered, both in the pure form and with the fluorine-functionalized surface.