The Co-containing double perovskites are of considerable attention due to their intriguing physical properties. Herein, the magnetic coupling and electronic structures of ordered double perovskite Pb₂CoTeO₆ have been investigated based on the low-temperature P2₁/n phase using the first-principles calculations. It is foundthat Pb₂CoTeO₆ is an antiferromagnet with B-site Co antiferromagnetic coupling, and B′-site Te is nonmagnetic and does not contribute to the cell magnetic moment. Electronic structure analyses reveal the semiconducting nature of the compound with the electronic distribution of Pb²⁺₂Co²⁺Te⁶⁺O^2-₆. In particular, the 3d_xz and 3d_yz orbitals of Co are exactly overlapped and behave as a single level 3d_xz + yz, suggesting that Co²⁺ with 3 d⁷ electronic configuration and it splits into t_2g and e_g orbitals (t_2g⁵e_g²) in the high-spin state. Our study provides an alternative way for the straightforward understanding of the electronic distribution of Co and its inextricable effects on magnetism and electronic transport of the compounds.

含钴双钙钛矿因其有趣的物理性质而备受关注。在此，基于低温P 2 ₁ /n 相，使用第一性原理计算研究了有序双钙钛矿Pb ₂ CoTeO ₆的磁耦合和电子结构。发现Pb ₂ CoTeO ₆是一种具有B位Co反铁磁耦合的反铁磁体，而B'位Te是非磁性的，对细胞磁矩没有贡献。电子结构分析揭示了具有 Pb ²⁺ ₂ Co ²⁺ Te电子分布的化合物的半导体性质⁶⁺ O ^2- ₆。特别是，Co的 3d _xz和 3d _yz轨道完全重叠并表现为单能级 3d _{xz + yz}，这表明 Co ²⁺具有 3 d ⁷电子配置并分裂为 t _2g和 e _g轨道（t _2g ⁵ e _g ² ) 处于高自旋状态。我们的研究为直接理解 Co 的电子分布及其对化合物的磁性和电子传输的不可分割的影响提供了一种替代方法。