Cs4Pu6F19

Alexandria ALEX

Alex-ID: agm005719081 · 空间群: I23 (#197)

Alexandria Database API

基础信息

化学式

Cs4Pu6F19

Alex-ID

agm005719081

元素数

位点数

空间群

I23 (#197)

晶系

cubic

体积

701.97

Å³

晶胞参数 a

9.6972

晶胞参数 b

9.6972

晶胞参数 c

9.6972

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Cs4Pu6F19

4.00 · 13.8%

6.00 · 20.7%

19.00 · 65.5%

能量与稳定性

凸包上方能量

0.0488

eV/atom

形成能

-3.5241

eV/atom

校正后总能量

-218.6059

原始总能量

-218.6059

电子结构

间接带隙

0.0066

直接带隙

0.0116

费米能级态密度

50.5078

总磁矩

33.0022

μB

其他信息

原型 ID

A4B6C19_1_spg197

分解产物

CsPu2F6 Cs2PuF5 Pu

计算时间

2023-07-01 02:11:21.321268

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: agm005719081).

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 agm005719081
data_agm005719081
_cell_length_a     9.69721
_cell_length_b     9.69721
_cell_length_c     9.69721
_cell_angle_alpha  109.47121
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       701.97072
_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 0.00000 0.00000 0.70856 1.00000
  Cs2 Cs 0.00000 0.70856 0.00000 1.00000
  Cs3 Cs 0.29144 0.29144 0.29144 1.00000
  Cs4 Cs 0.70856 1.00000 1.00000 1.00000
  Pu1 Pu 0.33021 0.50000 0.83021 1.00000
  Pu2 Pu 0.66979 0.50000 0.16979 1.00000
  Pu3 Pu 0.16979 0.66979 0.50000 1.00000
  Pu4 Pu 0.83021 0.33021 0.50000 1.00000
  Pu5 Pu 0.50000 0.83021 0.33021 1.00000
  Pu6 Pu 0.50000 0.16979 0.66979 1.00000
  F1 F 0.62980 1.00000 0.62980 1.00000
  F2 F 0.37020 0.00000 0.37020 1.00000
  F3 F 0.37020 0.37020 0.00000 1.00000
  F4 F 0.62980 0.62980 1.00000 1.00000
  F5 F 1.00000 0.62980 0.62980 1.00000
  F6 F 0.00000 0.37020 0.37020 1.00000
  F7 F 0.00000 0.00000 0.00000 1.00000
  F8 F 0.31267 0.27562 0.61677 1.00000
  F9 F 0.68733 0.30410 0.96295 1.00000
  F10 F 0.65885 0.69590 0.38323 1.00000
  F11 F 0.96295 0.68733 0.30410 1.00000
  F12 F 0.34115 0.72438 0.03705 1.00000
  F13 F 0.61677 0.31267 0.27562 1.00000
  F14 F 0.03705 0.34115 0.72438 1.00000
  F15 F 0.38323 0.65885 0.69590 1.00000
  F16 F 0.72438 0.03705 0.34115 1.00000
  F17 F 0.30410 0.96295 0.68733 1.00000
  F18 F 0.27562 0.61677 0.31267 1.00000
  F19 F 0.69590 0.38323 0.65885 1.00000

获取直接链接