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Bi8AuCl6

Alexandria ALEX

Alex-ID: agm072930743 · 空间群: P-1 (#2)

基础信息

化学式
Bi8AuCl6
Alex-ID
agm072930743
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
564.55
ų
晶胞参数 a
7.8164
Å
晶胞参数 b
7.0526
Å
晶胞参数 c
10.9633
Å
α 角
95.82
°
β 角
110.05
°
γ 角
89.63
°

组成

元素组成(原子分数)
组成信息
化学式
Bi8AuCl6
Bi
8.00 · 53.3%
Au
1.00 · 6.7%
Cl
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1246
eV/atom
形成能
-0.6528
eV/atom
校正后总能量
-51.6407
eV
原始总能量
-51.6407
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.2255
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_747_spg2

分解产物

Bi2Au Bi BiCl3

计算时间

2024-10-05 16:53:02.236836

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: agm072930743).

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 agm072930743
data_agm072930743
_cell_length_a     7.81639
_cell_length_b     7.05258
_cell_length_c     10.96332
_cell_angle_alpha  95.81629
_cell_angle_beta   110.05087
_cell_angle_gamma  89.63322
_cell_volume       564.54701
_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 0.55636 0.51237 0.87917 1.00000
  Bi2 Bi 0.44667 0.48503 0.11665 1.00000
  Bi3 Bi 0.95030 0.26471 0.58898 1.00000
  Bi4 Bi 0.07966 0.34233 0.92170 1.00000
  Bi5 Bi 0.40147 0.04970 0.09989 1.00000
  Bi6 Bi 0.04813 0.73721 0.41254 1.00000
  Bi7 Bi 0.91950 0.65792 0.07864 1.00000
  Bi8 Bi 0.59956 0.94821 0.90016 1.00000
  Au1 Au 0.00081 0.99932 0.99978 1.00000
  Cl1 Cl 0.76760 0.56887 0.49952 1.00000
  Cl2 Cl 0.31589 0.86399 0.36005 1.00000
  Cl3 Cl 0.16461 0.93825 0.65676 1.00000
  Cl4 Cl 0.23196 0.43422 0.50400 1.00000
  Cl5 Cl 0.68158 0.13418 0.63868 1.00000
  Cl6 Cl 0.83597 0.06372 0.34350 1.00000
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