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BCl3

Alexandria ALEX

Alex-ID: agm071343590 · 空间群: P1 (#1)

基础信息

化学式
BCl3
Alex-ID
agm071343590
元素数
2
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
610.34
ų
晶胞参数 a
7.5463
Å
晶胞参数 b
10.4417
Å
晶胞参数 c
9.8542
Å
α 角
98.85
°
β 角
107.92
°
γ 角
117.93
°

组成

元素组成(原子分数)
组成信息
化学式
BCl3
B
4.00 · 25.0%
Cl
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0033
eV/atom
形成能
-1.4123
eV/atom
校正后总能量
-64.3530
eV
原始总能量
-64.3530
eV

电子结构

间接带隙
4.7896
eV
直接带隙
4.8115
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_5183_spg1

分解产物

BCl3

计算时间

2024-12-15 00:41:09.904572

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: agm071343590).

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 agm071343590
data_agm071343590
_cell_length_a     7.54635
_cell_length_b     10.44166
_cell_length_c     9.85417
_cell_angle_alpha  98.85449
_cell_angle_beta   107.92229
_cell_angle_gamma  117.92892
_cell_volume       610.34182
_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 0.11991 0.14862 0.91229 1.00000
  B2 B 0.34991 0.69664 0.07296 1.00000
  B3 B 0.00540 0.75182 0.43369 1.00000
  B4 B 0.52530 0.40279 0.58097 1.00000
  Cl1 Cl 0.53297 0.24549 0.50109 1.00000
  Cl2 Cl 0.26654 0.81228 0.57038 1.00000
  Cl3 Cl 0.45620 0.67149 0.94455 1.00000
  Cl4 Cl 0.93149 0.15720 0.76429 1.00000
  Cl5 Cl 0.92878 0.88482 0.41806 1.00000
  Cl6 Cl 0.23381 0.55150 0.14523 1.00000
  Cl7 Cl 0.76385 0.56434 0.73374 1.00000
  Cl8 Cl 0.37565 0.19436 0.91565 1.00000
  Cl9 Cl 0.35742 0.86689 0.12877 1.00000
  Cl10 Cl 0.28128 0.40006 0.50893 1.00000
  Cl11 Cl 0.81939 0.55833 0.31267 1.00000
  Cl12 Cl 0.05212 0.09336 0.05671 1.00000
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