Cs5U2S4Cl9

Alexandria ALEX

Alex-ID: agm010913495 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Cs5U2S4Cl9

Alex-ID

agm010913495

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

704.62

Å³

晶胞参数 a

10.8779

晶胞参数 b

10.8779

晶胞参数 c

10.8779

α 角

139.12

β 角

121.19

γ 角

74.10

组成

元素组成（原子分数）

组成信息

化学式

Cs5U2S4Cl9

5.00 · 25.0%

2.00 · 10.0%

4.00 · 20.0%

9.00 · 45.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0932

eV/atom

校正后总能量

-96.5161

原始总能量

-93.8623

电子结构

间接带隙

0.2850

直接带隙

0.2872

费米能级态密度

6.1903

总磁矩

4.0000

μB

其他信息

原型 ID

A2B4C5D9_0_spg71

分解产物

Cs5U2S4Cl9

计算时间

2024-03-08 06:47:00.520767

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: agm010913495).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010913495
data_agm010913495
_cell_length_a     10.87791
_cell_length_b     10.87791
_cell_length_c     10.87791
_cell_angle_alpha  139.11852
_cell_angle_beta   121.18749
_cell_angle_gamma  74.10321
_cell_volume       704.61565
_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 0.92807 0.65634 0.27172 1.00000
  Cs2 Cs 0.07193 0.34366 0.72828 1.00000
  Cs3 Cs 0.61538 0.34366 0.27172 1.00000
  Cs4 Cs 0.38462 0.65634 0.72828 1.00000
  Cs5 Cs 0.00000 0.00000 0.00000 1.00000
  U1 U 0.39145 0.89145 0.50000 1.00000
  U2 U 0.60855 0.10855 0.50000 1.00000
  S1 S 0.59637 0.76250 0.35887 1.00000
  S2 S 0.40363 0.76250 0.16613 1.00000
  S3 S 0.59637 0.23750 0.83387 1.00000
  S4 S 0.40363 0.23750 0.64113 1.00000
  Cl1 Cl 0.00000 0.50000 0.50000 1.00000
  Cl2 Cl 0.28143 0.02704 0.74561 1.00000
  Cl3 Cl 0.71857 0.46418 0.74561 1.00000
  Cl4 Cl 0.71857 0.97296 0.25439 1.00000
  Cl5 Cl 0.28143 0.53582 0.25439 1.00000
  Cl6 Cl 0.10751 0.86210 0.24541 1.00000
  Cl7 Cl 0.89249 0.13790 0.75459 1.00000
  Cl8 Cl 0.38331 0.13790 0.24541 1.00000
  Cl9 Cl 0.61669 0.86210 0.75459 1.00000

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