Cs3(KRb2)4

Alexandria ALEX

Alex-ID: agm005698298 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Cs3(KRb2)4

Alex-ID

agm005698298

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

2,765.89

Å³

晶胞参数 a

15.7561

晶胞参数 b

15.7561

晶胞参数 c

15.7561

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Cs3(KRb2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0191

eV/atom

形成能

0.0179

eV/atom

校正后总能量

-28.9002

原始总能量

-28.9002

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

31.3747

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C8_23_spg225

分解产物

Cs6K7 CsK2 Rb

计算时间

2023-07-01 11:21:47.486675

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: agm005698298).

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 agm005698298
data_agm005698298
_cell_length_a     15.75615
_cell_length_b     15.75615
_cell_length_c     15.75615
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       2765.89041
_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 0.71625 0.71625 0.28375 1.00000
  Cs2 Cs 0.28375 0.28375 0.71625 1.00000
  Cs3 Cs 0.71625 0.28375 0.28375 1.00000
  Cs4 Cs 0.28375 0.71625 0.71625 1.00000
  Cs5 Cs 0.71625 0.28375 0.71625 1.00000
  Cs6 Cs 0.28375 0.71625 0.28375 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.00000 0.00000 1.00000
  K5 K 0.00000 0.50000 0.50000 1.00000
  K6 K 0.50000 0.00000 0.50000 1.00000
  K7 K 0.00000 0.50000 0.00000 1.00000
  K8 K 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.64266 0.11911 0.11911 1.00000
  Rb2 Rb 0.35734 0.88089 0.88089 1.00000
  Rb3 Rb 0.11911 0.11911 0.64266 1.00000
  Rb4 Rb 0.11911 0.11911 0.11911 1.00000
  Rb5 Rb 0.88089 0.88089 0.35734 1.00000
  Rb6 Rb 0.88089 0.88089 0.88089 1.00000
  Rb7 Rb 0.11911 0.64266 0.11911 1.00000
  Rb8 Rb 0.88089 0.35734 0.88089 1.00000
  Rb9 Rb 0.99159 0.33614 0.33614 1.00000
  Rb10 Rb 0.00841 0.66386 0.66386 1.00000
  Rb11 Rb 0.33614 0.33614 0.99159 1.00000
  Rb12 Rb 0.33614 0.33614 0.33614 1.00000
  Rb13 Rb 0.66386 0.66386 0.00841 1.00000
  Rb14 Rb 0.66386 0.66386 0.66386 1.00000
  Rb15 Rb 0.33614 0.99159 0.33614 1.00000
  Rb16 Rb 0.66386 0.00841 0.66386 1.00000

获取直接链接