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Ti2AlNb‐based alloy with a dominated orthorhombic phase is one of the most promising high‐temperature structural materials. In this work, the equilibrium volume, elastic, and thermodynamic properties of the ordered O phase with stoichiometric Ti2AlNb were predicted under different temperatures using first‐principles calculations based on density functional theory combined with quasi‐harmonic approximation (QHA). With the increase of temperature from 0 to 1300 K, the elastic properties decrease moderately and the bonding strength weakens slightly. The intrinsic properties of the Ti2AlNb O phase are ductile at all temperature considered. In order to explore the evolution mechanism of the temperature‐dependent elastic properties further, the density of state (DOS) has been analyzed. The stoichiometric Ti2AlNb O phase shows good high‐temperature mechanical and thermal stability, which is a kind of potential high‐temperature alloy applied in aeronautics industries.

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