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CsUCl5

Alexandria ALEX

Alex-ID: agm027596204 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
CsUCl5
Alex-ID
agm027596204
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
586.16
ų
晶胞参数 a
7.6548
Å
晶胞参数 b
7.6548
Å
晶胞参数 c
10.8184
Å
α 角
76.16
°
β 角
103.84
°
γ 角
103.96
°

组成

元素组成（原子分数）
组成信息
化学式
CsUCl5
Cs
2.00 · 14.3%
U
2.00 · 14.3%
Cl
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0135
eV/atom
形成能
-2.2674
eV/atom
校正后总能量
-68.5708
eV
原始总能量
-68.5708
eV

电子结构

间接带隙
0.3287
eV
直接带隙
0.3320
eV
费米能级态密度
4.3159
总磁矩
4.0000
μB

其他信息

原型 ID

ABC5_5_spg15

分解产物

Cs2UCl6 UCl4

计算时间

2025-01-20 15:38:27

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: agm027596204).

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 agm027596204
data_agm027596204
_cell_length_a     7.65480
_cell_length_b     7.65480
_cell_length_c     10.81842
_cell_angle_alpha  76.16303
_cell_angle_beta   103.83697
_cell_angle_gamma  103.96093
_cell_volume       586.15666
_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 0.54776 0.54776 0.75000 1.00000
  Cs2 Cs 0.45224 0.45224 0.25000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.72000 0.15357 0.93295 1.00000
  Cl2 Cl 0.68073 0.78775 0.44724 1.00000
  Cl3 Cl 0.84643 0.28000 0.43295 1.00000
  Cl4 Cl 0.94475 0.94475 0.75000 1.00000
  Cl5 Cl 0.78775 0.68073 0.05276 1.00000
  Cl6 Cl 0.21225 0.31927 0.94724 1.00000
  Cl7 Cl 0.05525 0.05525 0.25000 1.00000
  Cl8 Cl 0.15357 0.72000 0.56705 1.00000
  Cl9 Cl 0.31927 0.21225 0.55276 1.00000
  Cl10 Cl 0.28000 0.84643 0.06705 1.00000
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