Here

thermodynamic stability and lithium storage properties of double transition metal M

2

TiAlC

2

o

-MAX phases (M = Cr

V

Mo

Nb

Ta

Hf

Zr

Sc

Y

La) are theoretically investigated by density functional theory (DFT) calculation. M

2

TiAlC

2

with a larger M atomic radius shows larger interlayer space that may benefit the Li-ion intercalation. A promising theoretical capacity of 276.87 mAh g

-1

is predicted for Sc

2

TiAlC

2

. The low Li-ion diffusion barriers (0.57–0.64 eV) for M

2

TiAlC

2

indicate the possibility to achieve fast Li-ion diffusion that is crucial for designing high-power batteries. This work provides opportunities to explore MAX phases as promising Li-ion storage materials.