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Cs2UCl5O

Alexandria ALEX

Alex-ID: agm005167657 · 空间群: I4mm (#107)

基础信息

化学式
Cs2UCl5O
Alex-ID
agm005167657
元素数
4
位点数
9
空间群
I4mm (#107)
晶系
tetragonal
体积
315.05
ų
晶胞参数 a
7.5943
Å
晶胞参数 b
7.5943
Å
晶胞参数 c
7.5943
Å
α 角
92.07
°
β 角
118.81
°
γ 角
118.81
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2UCl5O
Cs
2.00 · 22.2%
U
1.00 · 11.1%
Cl
5.00 · 55.6%
O
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0102
eV/atom
形成能
-2.5078
eV/atom
校正后总能量
-46.7986
eV
原始总能量
-46.0963
eV

电子结构

间接带隙
0.5632
eV
直接带隙
0.5662
eV
费米能级态密度
-0.2206
总磁矩
1.0000
μB

其他信息

原型 ID

ABC2D5_207_spg107

分解产物

Cs7U3(Cl2O)6 Cs2UCl6 CsUCl6

计算时间

2023-01-17 17:17:30.078361

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: agm005167657).

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 agm005167657
data_agm005167657
_cell_length_a     7.59427
_cell_length_b     7.59427
_cell_length_c     7.59427
_cell_angle_alpha  92.07302
_cell_angle_beta   118.81044
_cell_angle_gamma  118.81044
_cell_volume       315.04658
_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 0.50000 0.24494 0.74494 1.00000
  Cs2 Cs 0.50000 0.74494 0.24494 1.00000
  U1 U 1.00000 0.98631 0.98631 1.00000
  Cl1 Cl 0.48390 0.23677 0.23677 1.00000
  Cl2 Cl 0.51610 0.75287 0.75287 1.00000
  Cl3 Cl 0.00000 0.75286 0.23677 1.00000
  Cl4 Cl 0.00000 0.23677 0.75286 1.00000
  Cl5 Cl 1.00000 0.23276 0.23276 1.00000
  O1 O 1.00000 0.81183 0.81183 1.00000
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