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The electronic and magnetic structures of A2CrN3 (A = Ce, U) ternarycompounds calculated based on band magnetism within DFT exhibit differentbehaviors of the nf elements (n = 4, 5 resp.). Charge analysis allows toformally express the two compounds as A2Cr 5+ N3 5- thus classifying them ascovalent nitrides, i.e. far from formal exchange of +- 9 electrons. Fromestablishing the energy-volume equations of state, the two compounds are foundwith hardness magnitudes: B0(A=Ce) =192 GPa and B0(A=U) = 243 GPa, within rangeof oxides due to covalent metal-nitrogen bonding shown as based on overlapmatrix analysis. The uranium compound is harder due to a smaller volume andless compressible U versus Ce metals. Ce2CrN3 exhibits large magnetization onCr (1.94BM) and a very small moment develops on cerium (0.14 BM) pointing outto an intermediate valence state while in U2CrN3, M(Cr) = 0.49 BM and M(U) =0.97BM. These results are stressed by broad band-like density of states (DOS)behavior for A=U and localized DOS for A=Ce. Both compounds are foundferromagnetic in the ground state

Electronic and magnetic structures and bonding properties of Ce2CrN3 and U2CrN3 from first principles