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MAX phases are nanolaminated ternary materials that combine metallic andceramic properties. Currently, the A-site elements replacement in traditionalones by later transition-metals opens a door to explore new types of MAXphases. In this work, we performed a systematic first-principle study toexplore trends in stability, electronic structure and mechanical properties of288 compositions of M2AX phases (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W; A=Al, Si,P, S, Ga, Ge, As, Se, In, Sn, Sb, Te, Tl, Pb, Bi, Mn, Fe, Co, Ni, Cu, Zn, Tc,Ru, Rh, Pd, Ag, Cd, Os, Ir, Pt, Au, Hg; X=C). Such a dataset, combined with therigid-band model been applied to most transition metal carbides, shows us thefundamental trends in bonding mechanisms and mechanical properties of MAXphases endowed with the periodic arrangements of M/A-site elements. It worthnoting, in particular, the M-A d-d interactions of MAX phases uniquelycontribute to the elastic constant C33.

The Rendering from the Periodic System of the Elements on the stability, elastic, and electronic properties of M2AC phases