Electronic and structural relations between solid CaB6 and ...
Apr 1, 2020 · Valence-Bond (VB) theory is also used in the study of the B–B sigma bond connecting the octahedra in the CaB6 structure, with the model dimer [ (H 5 B 5)B–B (B 5 H 5)] 4−.
The First-Principles Study of Bulk CaB6 and the Field ...
Bulk CaB6 has been previously studied by GW, sX-LDA, and WDA, which consume great computer resources and give some inconsistent results. Here, we present a study on the structure and …
CaB6 Crystal Structure - SpringerMaterials
This dataset provides comprehensive information on the CaB6 Crystal Structure, identified by the Pearson Symbol cP7 and belonging to Space Group 221, with the Phase Prototype CaB6.
固体 CaB6 和分子二价阴离子 B6H6 (2-) 之间的电子和结构关系：一项 …
摘要 通过氢原子和自由基二价阴离子 [B6H5• ]2- 之间的等叶性概念，该概念源自对二价阴离子 [B6H6]2- 中氢原子的提取，形成 K2 (B6H6) 结构的一部分，我们合理化固体 CaB6 和 KB6 中的 3D 硼骨架结 …
硼化钙_百度百科
硼化钙（Calcium boride），又称六硼化钙，英文名Calcium hexaboride，CAS登录号12007-99-7，化学式为CaB6，是一种无机化合物。 其晶体由B6八面体构成，常温下为黑灰色粉末或颗粒，熔 …
Materials Data on CaB6 by Materials Project (Dataset) | DOE ...
Jul 15, 2020 · Abstract CaB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to twenty …
reasonably expect the La-doped system to be nonmagnetic. This, along with our prediction of FM in Fe doped CaB6, lends support to the claims that FM in this system is an extrinsic effect due to some …