Cs5(SbCl6)2

Alexandria ALEX

Alex-ID: agm005671564 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Cs5(SbCl6)2

Alex-ID

agm005671564

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

895.32

Å³

晶胞参数 a

9.1102

晶胞参数 b

9.9971

晶胞参数 c

9.9957

α 角

91.89

β 角

82.88

γ 角

82.89

组成

元素组成（原子分数）

组成信息

化学式

Cs5(SbCl6)2

5.00 · 26.3%

2.00 · 10.5%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.1208

eV/atom

形成能

-1.7465

eV/atom

校正后总能量

-60.7573

原始总能量

-60.7573

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.3498

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C12_324_spg12

分解产物

Cs2SbCl6 Cs3Sb2Cl9 CsCl

计算时间

2023-06-23 05:41:10.354537

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: agm005671564).

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 agm005671564
data_agm005671564
_cell_length_a     9.11017
_cell_length_b     9.99712
_cell_length_c     9.99575
_cell_angle_alpha  91.89137
_cell_angle_beta   82.88244
_cell_angle_gamma  82.88848
_cell_volume       895.32162
_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 0.04317 0.32219 0.32219 1.00000
  Cs2 Cs 0.55094 0.32834 0.32834 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.44906 0.67166 0.67166 1.00000
  Cs5 Cs 0.95683 0.67781 0.67781 1.00000
  Sb1 Sb 0.00000 0.85214 0.14784 1.00000
  Sb2 Sb 1.00000 0.14786 0.85216 1.00000
  Cl1 Cl 0.82978 0.11794 0.11793 1.00000
  Cl2 Cl 0.14796 0.14949 0.63103 1.00000
  Cl3 Cl 0.14795 0.63104 0.14948 1.00000
  Cl4 Cl 0.79819 0.02985 0.74614 1.00000
  Cl5 Cl 0.79819 0.74614 0.02985 1.00000
  Cl6 Cl 0.74192 0.50103 0.50103 1.00000
  Cl7 Cl 0.25808 0.49897 0.49897 1.00000
  Cl8 Cl 0.20181 0.97015 0.25386 1.00000
  Cl9 Cl 0.20181 0.25386 0.97015 1.00000
  Cl10 Cl 0.85204 0.85051 0.36897 1.00000
  Cl11 Cl 0.85205 0.36896 0.85052 1.00000
  Cl12 Cl 0.17022 0.88206 0.88207 1.00000

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