Cs12K7Rb

Alexandria ALEX

Alex-ID: agm005777775 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Cs12K7Rb

Alex-ID

agm005777775

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

1,981.14

Å³

晶胞参数 a

14.9862

晶胞参数 b

13.3268

晶胞参数 c

13.3268

α 角

73.19

β 角

67.99

γ 角

112.01

组成

元素组成（原子分数）

组成信息

化学式

Cs12K7Rb

12.00 · 60.0%

7.00 · 35.0%

1.00 · 5.0%

能量与稳定性

凸包上方能量

0.0162

eV/atom

形成能

0.0146

eV/atom

校正后总能量

-18.6678

原始总能量

-18.6678

电子结构

间接带隙

0.0000

直接带隙

0.0289

费米能级态密度

18.7294

总磁矩

0.0000

μB

其他信息

原型 ID

AB7C12_21_spg148

分解产物

Cs6K7 Cs Rb

计算时间

2023-07-20 22:09:45.557536

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: agm005777775).

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 agm005777775
data_agm005777775
_cell_length_a     14.98619
_cell_length_b     13.32677
_cell_length_c     13.32677
_cell_angle_alpha  73.18734
_cell_angle_beta   67.98563
_cell_angle_gamma  112.01437
_cell_volume       1981.14094
_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 0.60058 0.29048 0.19284 1.00000
  Cs2 Cs 0.20658 0.80716 0.48332 1.00000
  Cs3 Cs 0.28600 0.21396 0.09645 1.00000
  Cs4 Cs 0.61756 0.90355 0.31041 1.00000
  Cs5 Cs 0.68990 0.48332 0.70952 1.00000
  Cs6 Cs 0.92796 0.31041 0.78604 1.00000
  Cs7 Cs 0.07204 0.68959 0.21396 1.00000
  Cs8 Cs 0.31010 0.51668 0.29048 1.00000
  Cs9 Cs 0.38244 0.09645 0.68959 1.00000
  Cs10 Cs 0.71400 0.78604 0.90355 1.00000
  Cs11 Cs 0.79342 0.19284 0.51668 1.00000
  Cs12 Cs 0.39942 0.70952 0.80716 1.00000
  K1 K 0.01366 0.33186 0.09267 1.00000
  K2 K 0.89367 0.90733 0.42453 1.00000
  K3 K 0.31820 0.42453 0.66814 1.00000
  K4 K 0.50000 0.00000 0.00000 1.00000
  K5 K 0.68180 0.57547 0.33186 1.00000
  K6 K 0.10633 0.09267 0.57547 1.00000
  K7 K 0.98634 0.66814 0.90733 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000

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