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The electronic structure and phase stability of Ta 4 AlC 3 with α and β polymorphs are studied by first-principles calculations. The calculated formation energies are −0.649 and −0.576 eV/atom for the α and β polymorphs respectively, which means that both of them are thermodynamically stable phases. The total energy of α- Ta 4 AlC 3 is about 0.0866 Ry lower than that...
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