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CdHgBr3

Alexandria ALEX

Alex-ID: agm005754458 · 空间群: C2/m (#12)

基础信息

化学式
CdHgBr3
Alex-ID
agm005754458
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
323.89
ų
晶胞参数 a
5.8233
Å
晶胞参数 b
6.9397
Å
晶胞参数 c
8.8521
Å
α 角
93.72
°
β 角
90.00
°
γ 角
114.81
°

组成

元素组成(原子分数)
组成信息
化学式
CdHgBr3
Cd
2.00 · 20.0%
Hg
2.00 · 20.0%
Br
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0338
eV/atom
形成能
-0.6305
eV/atom
校正后总能量
-18.9113
eV
原始总能量
-18.9113
eV

电子结构

间接带隙
2.5178
eV
直接带隙
2.5898
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_6867_spg12

分解产物

HgBr CdBr2

计算时间

2023-07-02 23:11:00.963095

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: agm005754458).

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 agm005754458
data_agm005754458
_cell_length_a     5.82334
_cell_length_b     6.93968
_cell_length_c     8.85206
_cell_angle_alpha  93.72376
_cell_angle_beta   90.00000
_cell_angle_gamma  114.80735
_cell_volume       323.88852
_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 0.85648 0.71296 0.06056 1.00000
  Cd2 Cd 0.14352 0.28704 0.93944 1.00000
  Hg1 Hg 0.59588 0.19177 0.44898 1.00000
  Hg2 Hg 0.40412 0.80823 0.55102 1.00000
  Br1 Br 0.04960 0.09920 0.21475 1.00000
  Br2 Br 0.95040 0.90080 0.78525 1.00000
  Br3 Br 0.34446 0.68893 0.06510 1.00000
  Br4 Br 0.65554 0.31107 0.93490 1.00000
  Br5 Br 0.21038 0.42076 0.62994 1.00000
  Br6 Br 0.78962 0.57924 0.37006 1.00000
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