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CdHg

Alexandria ALEX

Alex-ID: agm079008331 · 空间群: P-1 (#2)

基础信息

化学式
CdHg
Alex-ID
agm079008331
元素数
2
位点数
4
空间群
P-1 (#2)
晶系
triclinic
体积
96.80
ų
晶胞参数 a
3.4564
Å
晶胞参数 b
5.1226
Å
晶胞参数 c
5.5407
Å
α 角
92.67
°
β 角
81.20
°
γ 角
92.08
°

组成

元素组成(原子分数)
组成信息
化学式
CdHg
Cd
2.00 · 50.0%
Hg
2.00 · 50.0%

能量与稳定性

凸包上方能量
0.0512
eV/atom
形成能
0.0512
eV/atom
校正后总能量
-2.3641
eV
原始总能量
-2.3641
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0075
eV
费米能级态密度
1.3012
总磁矩
0.0000
μB

其他信息

原型 ID

AB_354_spg63

分解产物

Hg Cd

计算时间

2025-04-15 17:03:49

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: agm079008331).

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 agm079008331
data_agm079008331
_cell_length_a     3.45640
_cell_length_b     5.12258
_cell_length_c     5.54069
_cell_angle_alpha  92.66651
_cell_angle_beta   81.19752
_cell_angle_gamma  92.08438
_cell_volume       96.79875
_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 0.13272 0.63593 0.24947 1.00000
  Cd2 Cd 0.86728 0.36407 0.75053 1.00000
  Hg1 Hg 0.36577 0.86098 0.74690 1.00000
  Hg2 Hg 0.63423 0.13902 0.25310 1.00000
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