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Cs5Pu2Cl12

Alexandria ALEX

Alex-ID: agm005671703 · 空间群: C2/m (#12)

基础信息

化学式
Cs5Pu2Cl12
Alex-ID
agm005671703
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
700.75
ų
晶胞参数 a
8.4975
Å
晶胞参数 b
9.7409
Å
晶胞参数 c
9.7409
Å
α 角
62.30
°
β 角
80.59
°
γ 角
80.59
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5Pu2Cl12
Cs
5.00 · 26.3%
Pu
2.00 · 10.5%
Cl
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0837
eV/atom
形成能
-2.2543
eV/atom
校正后总能量
-90.8230
eV
原始总能量
-90.8230
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
20.5365
总磁矩
9.0000
μB

其他信息

原型 ID

A2B5C12_282_spg12

分解产物

Cs3PuCl6 Cs2PuCl6

计算时间

2023-06-27 15:12:29.945898

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: agm005671703).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005671703
data_agm005671703
_cell_length_a     8.49752
_cell_length_b     9.74094
_cell_length_c     9.74093
_cell_angle_alpha  62.30298
_cell_angle_beta   80.58875
_cell_angle_gamma  80.58875
_cell_volume       700.75379
_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 0.99145 0.24885 0.24885 1.00000
  Cs2 Cs 0.51061 0.36526 0.36526 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.48939 0.63474 0.63474 1.00000
  Cs5 Cs 0.00855 0.75115 0.75115 1.00000
  Pu1 Pu 0.00000 0.75092 0.24908 1.00000
  Pu2 Pu 1.00000 0.24908 0.75092 1.00000
  Cl1 Cl 0.85105 0.06734 0.06734 1.00000
  Cl2 Cl 0.20446 0.14581 0.56299 1.00000
  Cl3 Cl 0.20446 0.56299 0.14581 1.00000
  Cl4 Cl 0.78657 0.10776 0.68866 1.00000
  Cl5 Cl 0.78657 0.68866 0.10776 1.00000
  Cl6 Cl 0.83445 0.47259 0.47259 1.00000
  Cl7 Cl 0.16555 0.52741 0.52741 1.00000
  Cl8 Cl 0.21343 0.89224 0.31134 1.00000
  Cl9 Cl 0.21343 0.31134 0.89224 1.00000
  Cl10 Cl 0.79554 0.85419 0.43701 1.00000
  Cl11 Cl 0.79554 0.43701 0.85420 1.00000
  Cl12 Cl 0.14895 0.93266 0.93266 1.00000
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