Theoretical investigations of the ternary compound LaUN3

• We compared a variety of data of LaUN3 to those of LaN and UN2.
• The reaction of LaN and UN2 to LaUN3 is exothermic.
• A possible rhombohedral structure of LaN was found.

We perform first-principles density functional calculations on the yet unknown ternary compound lanthanum uranium trinitride LaUN3. Therefore, we evaluate the physical properties of the basic binary compounds LaN and UN2 such as total energies, elastic constants and band structures. These results were compared to those of the predicted structure of LaUN3. We used the USPEX code in order to find the structure of LaUN3 with the lowest total energy. We furthermore discuss the structure and the properties of LaUN3 and predict its thermodynamic stability.

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