Cs23K6

Alexandria ALEX

Alex-ID: agm008652186 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Cs23K6

Alex-ID

agm008652186

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

3,216.52

Å³

晶胞参数 a

16.5692

晶胞参数 b

16.5692

晶胞参数 c

16.5692

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

Cs23K6

23.00 · 79.3%

6.00 · 20.7%

能量与稳定性

凸包上方能量

0.0339

eV/atom

形成能

0.0330

eV/atom

校正后总能量

-25.3535

原始总能量

-25.3535

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

31.2307

总磁矩

0.0010

μB

其他信息

原型 ID

A6B23_0_spg225

分解产物

Cs6K7 Cs

计算时间

2025-02-19 17:47:59

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: agm008652186).

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 agm008652186
data_agm008652186
_cell_length_a     16.56916
_cell_length_b     16.56916
_cell_length_c     16.56916
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       3216.52117
_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 0.50000 0.50000 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.00000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.00000 0.50000 1.00000
  Cs6 Cs 0.00000 0.50000 0.50000 1.00000
  Cs7 Cs 0.50000 0.00000 0.00000 1.00000
  Cs8 Cs 0.88645 0.34065 0.88645 1.00000
  Cs9 Cs 0.88645 0.88645 0.34065 1.00000
  Cs10 Cs 0.88645 0.88645 0.88645 1.00000
  Cs11 Cs 0.34065 0.88645 0.88645 1.00000
  Cs12 Cs 0.11355 0.11355 0.65935 1.00000
  Cs13 Cs 0.11355 0.65935 0.11355 1.00000
  Cs14 Cs 0.11355 0.11355 0.11355 1.00000
  Cs15 Cs 0.65935 0.11355 0.11355 1.00000
  Cs16 Cs 0.63102 0.10694 0.63102 1.00000
  Cs17 Cs 0.63102 0.63102 0.10694 1.00000
  Cs18 Cs 0.63102 0.63102 0.63102 1.00000
  Cs19 Cs 0.10694 0.63102 0.63102 1.00000
  Cs20 Cs 0.36898 0.36898 0.89306 1.00000
  Cs21 Cs 0.36898 0.89306 0.36898 1.00000
  Cs22 Cs 0.36898 0.36898 0.36898 1.00000
  Cs23 Cs 0.89306 0.36898 0.36898 1.00000
  K1 K 0.26168 0.26168 0.73832 1.00000
  K2 K 0.73832 0.73832 0.26168 1.00000
  K3 K 0.73832 0.26168 0.73832 1.00000
  K4 K 0.26168 0.73832 0.26168 1.00000
  K5 K 0.73832 0.26168 0.26168 1.00000
  K6 K 0.26168 0.73832 0.73832 1.00000

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