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CsUCl14

Alexandria ALEX

Alex-ID: agm005802798 · 空间群: C2 (#5)

基础信息

化学式
CsUCl14
Alex-ID
agm005802798
元素数
3
位点数
16
空间群
C2 (#5)
晶系
monoclinic
体积
548.19
ų
晶胞参数 a
8.4501
Å
晶胞参数 b
8.4501
Å
晶胞参数 c
8.3413
Å
α 角
79.35
°
β 角
79.35
°
γ 角
104.99
°

组成

元素组成(原子分数)
组成信息
化学式
CsUCl14
Cs
1.00 · 6.3%
U
1.00 · 6.3%
Cl
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.1084
eV/atom
形成能
-1.2888
eV/atom
校正后总能量
-50.3193
eV
原始总能量
-50.3193
eV

电子结构

间接带隙
0.0802
eV
直接带隙
0.1134
eV
费米能级态密度
12.4996
总磁矩
-1.0065
μB

其他信息

原型 ID

ABC14_40_spg5

分解产物

UCl6 CsCl7 Cl2

计算时间

2023-07-18 18:31:56.809127

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: agm005802798).

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 agm005802798
data_agm005802798
_cell_length_a     8.45011
_cell_length_b     8.45011
_cell_length_c     8.34132
_cell_angle_alpha  79.34980
_cell_angle_beta   79.34979
_cell_angle_gamma  104.99132
_cell_volume       548.18681
_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
  Cs1 Cs 0.38275 0.61725 1.00000 1.00000
  U1 U 0.74304 0.25696 1.00000 1.00000
  Cl1 Cl 0.38046 0.61954 0.50000 1.00000
  Cl2 Cl 0.85787 0.14213 0.50000 1.00000
  Cl3 Cl 0.85586 0.57081 0.00268 1.00000
  Cl4 Cl 0.97453 0.67371 0.42001 1.00000
  Cl5 Cl 0.42919 0.14414 0.99732 1.00000
  Cl6 Cl 0.32629 0.02547 0.57999 1.00000
  Cl7 Cl 0.73174 0.01603 0.77685 1.00000
  Cl8 Cl 0.69923 0.95754 0.15719 1.00000
  Cl9 Cl 0.04246 0.30077 0.84281 1.00000
  Cl10 Cl 0.98397 0.26826 0.22315 1.00000
  Cl11 Cl 0.13763 0.85120 0.76007 1.00000
  Cl12 Cl 0.14880 0.86237 0.23993 1.00000
  Cl13 Cl 0.72190 0.41571 0.71839 1.00000
  Cl14 Cl 0.58429 0.27810 0.28161 1.00000
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