First principles calculations on Sc${}_2$CrB${}_6$ crystal revealed the existence of Dirac Cone in its electronic structure for the first time. The compound has an interesting crystal structure with 2D boron layers with hexagonal, pentagonal, heptagonal boron rings sandwiched between the metal layers. Calculations show that the compound has a mixed covalent and metallic nature of the bonding. Also, ground state ferromagnetic behaviour is predicted for the metallic bonded Sc${}_2$CrB${}_6$. Here the magnetization arises mostly from the Cr atom with enhanced contribution from the remaining elements. Interestingly, band crossing is seen at the Fermi level with spin polarization indicating the existence of Dirac cone in Sc${}_2$CrB${}_6$. Apart from this, high-pressure calculations up to about 67 GPa reveal a pressure-induced transition from ferromagnetic state to non-magnetic state around 30.3 GPa.

Sc 上的第一性原理计算${}_2$肌酐${}_6$晶体首次揭示了狄拉克锥体在其电子结构中的存在。该化合物具有有趣的晶体结构，具有 2D 硼层，六边形、五边形、七边形硼环夹在金属层之间。计算表明该化合物具有混合的共价键和金属键性质。此外，预测了金属键合 Sc 的基态铁磁行为${}_2$肌酐${}_6$. 这里的磁化主要来自 Cr 原子，其余元素的贡献增强。有趣的是，在费米能级看到带交叉，自旋极化表明 Sc 中狄拉克锥的存在${}_2$肌酐${}_6$. 除此之外，高达约 67 GPa 的高压计算揭示了约 30.3 GPa 从铁磁态到非磁态的压力诱导转变。