Based on crystal chemistry rationale and calculations within the density functional theory DFT, the U:B system is complemented with additional binary compounds UB3, U2B6, and UB6 possessing two-dimensional 2D and 3D boron substructures. Observations are supported quantitatively with the trends of cohesive energies, charge transfers onto the boron sub-lattice and geometry optimized structures. The results point out to a structure crossover from hexagonal (layer B network) to 3D boron network at compositions above UB3 found to be connected with a threshold amount of charge onto boron which is ~0.46. From the energy-volume of states EOS considering spin degenerate and spin-polarized configurations, hexagonal UB3, and cubic UB6 were found in a stable ferromagnetic ground state with 1.47 and 2.40Bohr Magnetons spin-only moments. The volume variations of magnetization show respectively a smooth and abrupt evolution for UB3 and UB6.

中文翻译：

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具有 2D 和 3D 硼网络的新型二元铀-硼化合物的电子和磁特性：重新审视 U:B 系统

基于晶体化学原理和密度泛函理论 DFT 中的计算，U:B 系统补充了额外的二元化合物 UB3、U2B6 和 UB6，这些化合物具有二维 2D 和 3D 硼亚结构。内聚能的趋势、电荷转移到硼亚晶格和几何优化结构的趋势定量地支持了观察。结果表明，从六边形（B 层网络）到 3D 硼网络的结构交叉，在 UB3 以上的组成中发现与硼上的阈值电荷量有关，约为 0.46。从考虑自旋简并和自旋极化配置的状态 EOS 的能量体积来看，六方 UB3 和立方 UB6 处于稳定的铁磁基态，具有 1.47 和 2.40 玻尔磁子自旋矩。