Table 1 Predicted and verified compounds.

Calculated stability and experimental observations for (V2/3Zr1/3)2AlC and (Mo2/3Y1/3)2AlC as well as the hypothetical (Zr2/3V1/3)2AlC and (Y2/3Mo1/3)2AlC.

Targeted ordered phaseΔHcp (meV per atom)Equilibrium simplex*Experimental observation
(V2/3Zr1/3)2AlC−50V2AlC, Zr4AlC3, Zr2Al3, V2CYes
(Zr2/3V1/3)2AlC+40Zr4AlC3, Zr2Al3, V2C, V2AlCNo
(Mo2/3Y1/3)2AlC−101YMoC2, Mo3Al, YAl2, YAl3C3Yes
(Y2/3Mo1/3)2AlC+13YAl2, Mo3Al, Y4C5, Y3AlCNo

*For each phase, we present the identified equilibrium simplex (set of most competing phases).