Stability predictions of magnetic M2AX compounds

Based on high throughput density functional theory calculations, we evaluated systematically the stability of 580 M 2 AX compounds. The thermodynamic, mechanical, and dynamical stability and the magnetic structure are calculated. We found 20 compounds fulfilling all three stability criteria, confirming Cr 2 AlC, Cr 2 GeC, Cr 2 GaC, Cr 2 GaN, and Mn 2 G aC, which have been synthesized. The stability trends with respect to the M- and A-elements are discussed by analyzing the formation energies, indicating that Cr and Mn containing M 2 AX compounds are more stable than Fe, Co, or Ni containing compounds. Further insights on the stability are obtained by detailed analysis of the crystal orbital Hamilton population (COHP).