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BC2

Alexandria ALEX

Alex-ID: agm006147553 · 空间群: Cm (#8)

基础信息

化学式
BC2
Alex-ID
agm006147553
元素数
2
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
76.56
ų
晶胞参数 a
7.1097
Å
晶胞参数 b
7.1659
Å
晶胞参数 c
7.1659
Å
α 角
159.51
°
β 角
143.11
°
γ 角
42.61
°

组成

元素组成(原子分数)
组成信息
化学式
BC2
B
4.00 · 33.3%
C
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.3749
eV/atom
形成能
0.3324
eV/atom
校正后总能量
-96.5115
eV
原始总能量
-96.5115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1549
eV
费米能级态密度
1.1231
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_3538_spg8

分解产物

B4C C

计算时间

2023-08-18 11:55:02.350262

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006147553).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006147553
data_agm006147553
_cell_length_a     7.10968
_cell_length_b     7.16586
_cell_length_c     7.16586
_cell_angle_alpha  159.51281
_cell_angle_beta   143.10772
_cell_angle_gamma  42.60684
_cell_volume       76.55535
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  B1 B 0.06609 0.34006 0.72603 1.00000
  B2 B 0.60510 0.27615 0.32895 1.00000
  B3 B 0.99651 0.00524 0.99127 1.00000
  B4 B 0.48414 0.84512 0.63902 1.00000
  C1 C 0.49760 0.15979 0.33782 1.00000
  C2 C 0.12186 0.12756 0.99430 1.00000
  C3 C 0.62004 0.96436 0.65567 1.00000
  C4 C 0.08805 0.78150 0.30655 1.00000
  C5 C 0.99697 0.66585 0.33113 1.00000
  C6 C 0.61946 0.62142 0.99804 1.00000
  C7 C 0.50637 0.50472 0.00165 1.00000
  C8 C 0.14781 0.45824 0.68957 1.00000
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