Bi(BC10)2

Alexandria ALEX

Alex-ID: agm070938261 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式

Bi(BC10)2

Alex-ID

agm070938261

元素数

位点数

空间群

Fmmm (#69)

晶系

orthorhombic

体积

155.51

Å³

晶胞参数 a

6.8032

晶胞参数 b

6.6803

晶胞参数 c

5.2645

α 角

68.26

β 角

65.79

γ 角

45.95

组成

元素组成（原子分数）

组成信息

化学式

Bi(BC10)2

1.00 · 4.3%

2.00 · 8.7%

20.00 · 87.0%

能量与稳定性

凸包上方能量

0.5966

eV/atom

形成能

0.5855

eV/atom

校正后总能量

-188.2466

原始总能量

-188.2466

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

2.0129

总磁矩

0.9177

μB

其他信息

原型 ID

AB2C20_2_spg69

分解产物

B4C Bi C

计算时间

2024-07-18 16:36:19.035677

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: agm070938261).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm070938261
data_agm070938261
_cell_length_a     6.80324
_cell_length_b     6.68033
_cell_length_c     5.26446
_cell_angle_alpha  68.25566
_cell_angle_beta   65.79238
_cell_angle_gamma  45.95196
_cell_volume       155.51108
_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
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  B1 B 0.22544 0.22544 0.77456 1.00000
  B2 B 0.77456 0.77456 0.22544 1.00000
  C1 C 0.97335 0.27475 0.35868 1.00000
  C2 C 0.02665 0.72525 0.64132 1.00000
  C3 C 0.39321 0.35868 0.27475 1.00000
  C4 C 0.60679 0.64132 0.72525 1.00000
  C5 C 0.35868 0.39321 0.97335 1.00000
  C6 C 0.64132 0.60679 0.02665 1.00000
  C7 C 0.27475 0.97335 0.39321 1.00000
  C8 C 0.72525 0.02665 0.60679 1.00000
  C9 C 0.52261 0.88128 0.11872 1.00000
  C10 C 0.47739 0.11872 0.88128 1.00000
  C11 C 0.11872 0.47739 0.52261 1.00000
  C12 C 0.88128 0.52261 0.47739 1.00000
  C13 C 0.49440 0.50560 0.71337 1.00000
  C14 C 0.50560 0.49440 0.28663 1.00000
  C15 C 0.28663 0.71337 0.50560 1.00000
  C16 C 0.71337 0.28663 0.49440 1.00000
  C17 C 0.40198 0.96038 0.59802 1.00000
  C18 C 0.59802 0.03962 0.40198 1.00000
  C19 C 0.03962 0.59802 0.96038 1.00000
  C20 C 0.96038 0.40198 0.03962 1.00000

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