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The term “ MAX  phase” refers to a very interesting and important class of layered ternary transition‐metal carbides and nitrides with a novel combination of both metal and ceramic‐like properties that have made these materials highly regarded candidates for numerous technological and engineering applications. Using (  Cr   2   Hf  ) 2   Al   3   C   3  as an example, we demonstrate the possibility of incorporating more types of elements into a  MAX  phase while maintaining the crystallinity, instead of creating solid solution phases. The crystal structure and elastic properties of MAX phase‐like (  Cr   2   Hf  ) 2   Al   3   C   3  are studied using the Vienna  ab initio  Simulation Package. Unlike  MAX  phases with a hexagonal symmetry ( P 6 3 / mmc , #194), (Cr 2 Hf) 2 Al 3 C 3  crystallizes in the monoclinic space group of  P 2 1 / m  (#11) with lattice parameters of  a  = 5.1739 Å,  b  =   5.1974 Å,  c  =   12.8019 Å; α = β = 90°, γ = 119.8509°. Its structure is found to be energetically much more favorable with an energy (per formula unit) of −102.11 eV, significantly lower than those of the allotropic segregation (−100.05 eV) and solid solution (−100.13 eV) phases. Calculations using a stress versus strain approach and the  VRH  approximation for polycrystals also show that (  Cr   2   Hf  ) 2   Al   3   C   3  has outstanding elastic moduli.

Crystal Structure and Elastic Properties of Hypothesized MAX Phase‐Like Compound ( Cr 2 Hf ) 2 Al 3 C 3