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HgBiCl

Alexandria ALEX

Alex-ID: agm005669654 · 空间群: C2/m (#12)

基础信息

化学式
HgBiCl
Alex-ID
agm005669654
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
192.90
ų
晶胞参数 a
11.6242
Å
晶胞参数 b
10.6878
Å
晶胞参数 c
10.8584
Å
α 角
35.12
°
β 角
46.44
°
γ 角
17.21
°

组成

元素组成(原子分数)
组成信息
化学式
HgBiCl
Hg
2.00 · 33.3%
Bi
2.00 · 33.3%
Cl
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1345
eV/atom
形成能
-0.5036
eV/atom
校正后总能量
-14.0129
eV
原始总能量
-14.0129
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1450
eV
费米能级态密度
1.2450
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_9441_spg71

分解产物

Hg BiCl3 Bi

计算时间

2023-06-17 07:28:57.036503

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: agm005669654).

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 agm005669654
data_agm005669654
_cell_length_a     11.62425
_cell_length_b     10.68780
_cell_length_c     10.85841
_cell_angle_alpha  35.11653
_cell_angle_beta   46.44027
_cell_angle_gamma  17.20737
_cell_volume       192.90186
_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
  Hg1 Hg 0.00343 0.92225 0.61726 1.00000
  Hg2 Hg 0.00433 0.38556 0.08167 1.00000
  Bi1 Bi 0.48587 0.59427 0.77521 1.00000
  Bi2 Bi 0.52289 0.71229 0.92401 1.00000
  Cl1 Cl 0.00530 0.74807 0.44190 1.00000
  Cl2 Cl 0.00314 0.55885 0.25733 1.00000
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