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CdCuHg2F8

Alexandria ALEX

Alex-ID: agm004909443 · 空间群: P-1 (#2)

基础信息

化学式
CdCuHg2F8
Alex-ID
agm004909443
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
172.10
ų
晶胞参数 a
3.9964
Å
晶胞参数 b
5.5407
Å
晶胞参数 c
7.8607
Å
α 角
96.61
°
β 角
88.75
°
γ 角
95.48
°

组成

元素组成(原子分数)
组成信息
化学式
CdCuHg2F8
Cd
1.00 · 8.3%
Cu
1.00 · 8.3%
Hg
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0220
eV/atom
形成能
-1.9071
eV/atom
校正后总能量
-40.0555
eV
原始总能量
-40.0555
eV

电子结构

间接带隙
0.8751
eV
直接带隙
0.9928
eV
费米能级态密度
-0.0719
总磁矩
0.9552
μB

其他信息

原型 ID

ABC2D8_524_spg2

分解产物

CdCuF4 HgF2

计算时间

2022-12-20 05:10:58.354724

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: agm004909443).

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 agm004909443
data_agm004909443
_cell_length_a     3.99642
_cell_length_b     5.54065
_cell_length_c     7.86067
_cell_angle_alpha  96.60946
_cell_angle_beta   88.75128
_cell_angle_gamma  95.48350
_cell_volume       172.09889
_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 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.48791 0.52444 0.75401 1.00000
  Hg2 Hg 0.51209 0.47556 0.24599 1.00000
  F1 F 0.04045 0.68951 0.27773 1.00000
  F2 F 0.60888 0.76631 0.01923 1.00000
  F3 F 0.94461 0.16774 0.22343 1.00000
  F4 F 0.95955 0.31049 0.72227 1.00000
  F5 F 0.39112 0.23369 0.98077 1.00000
  F6 F 0.05539 0.83226 0.77657 1.00000
  F7 F 0.52152 0.76103 0.52178 1.00000
  F8 F 0.47848 0.23897 0.47822 1.00000
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