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Cd3(Hg2Bi)2

Alexandria ALEX

Alex-ID: agm005644293 · 空间群: P-1 (#2)

基础信息

化学式
Cd3(Hg2Bi)2
Alex-ID
agm005644293
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
243.20
ų
晶胞参数 a
4.7697
Å
晶胞参数 b
5.8564
Å
晶胞参数 c
12.7061
Å
α 角
108.28
°
β 角
84.27
°
γ 角
51.74
°

组成

元素组成(原子分数)
组成信息
化学式
Cd3(Hg2Bi)2
Cd
3.00 · 33.3%
Hg
4.00 · 44.4%
Bi
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0775
eV/atom
形成能
0.0775
eV/atom
校正后总能量
-11.2787
eV
原始总能量
-11.2787
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0531
eV
费米能级态密度
2.0701
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_795_spg2

分解产物

Cd Hg Bi

计算时间

2023-06-30 22:12:34.017123

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: agm005644293).

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 agm005644293
data_agm005644293
_cell_length_a     4.76970
_cell_length_b     5.85641
_cell_length_c     12.70605
_cell_angle_alpha  108.28188
_cell_angle_beta   84.27415
_cell_angle_gamma  51.74445
_cell_volume       243.19718
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.30111 0.65696 0.33093 1.00000
  Cd3 Cd 0.69889 0.34304 0.66907 1.00000
  Hg1 Hg 0.45081 0.23637 0.45766 1.00000
  Hg2 Hg 0.54919 0.76363 0.54234 1.00000
  Hg3 Hg 0.87105 0.45486 0.89794 1.00000
  Hg4 Hg 0.12895 0.54514 0.10206 1.00000
  Bi1 Bi 0.80464 0.87114 0.76682 1.00000
  Bi2 Bi 0.19536 0.12886 0.23318 1.00000
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