The rendering from the periodic system of elements on the stability, elastic, and electronic properties of M2AC phases

MAX phases are nanolaminated ternary materials that combine metallic and ceramic properties. Currently, the A-site elements replacement in traditional ones by later transition-metals opens a door to explore new types of phases. In this work, we performed systematic first-principle study trends stability, electronic structure elastic properties 288 compositions M2AX (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 dataset, combined with rigid-band model been applied most transition metal carbides, shows us fundamental bonding mechanisms endowed periodic arrangements M/A-site elements. particular, M-A d-d interactions uniquely contribute constant C33.