CsPu3CCl6

Alexandria ALEX

Alex-ID: agm018317504 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CsPu3CCl6

Alex-ID

agm018317504

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

632.19

Å³

晶胞参数 a

8.5656

晶胞参数 b

8.7247

晶胞参数 c

9.4802

α 角

91.07

β 角

116.75

γ 角

87.75

组成

元素组成（原子分数）

组成信息

化学式

CsPu3CCl6

2.00 · 9.1%

6.00 · 27.3%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0148

eV/atom

形成能

-1.9392

eV/atom

校正后总能量

-163.8606

原始总能量

-163.8606

电子结构

间接带隙

0.0000

直接带隙

0.0044

费米能级态密度

58.1028

总磁矩

-10.2654

μB

其他信息

原型 ID

ABC3D6_28_spg2

分解产物

Pu2C2Cl CsCl CsPu2Cl6 Pu

计算时间

2025-04-03 10:41:56.970802

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: agm018317504).

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 agm018317504
data_agm018317504
_cell_length_a     8.56560
_cell_length_b     8.72470
_cell_length_c     9.48018
_cell_angle_alpha  91.06930
_cell_angle_beta   116.74544
_cell_angle_gamma  87.74824
_cell_volume       632.19065
_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 0.66113 0.50062 0.32323 1.00000
  Cs2 Cs 0.33887 0.49938 0.67677 1.00000
  Pu1 Pu 0.27206 0.08076 0.00038 1.00000
  Pu2 Pu 0.72794 0.91924 0.99962 1.00000
  Pu3 Pu 0.17748 0.00007 0.35653 1.00000
  Pu4 Pu 0.82252 0.99993 0.64347 1.00000
  Pu5 Pu 0.91463 0.26775 0.00021 1.00000
  Pu6 Pu 0.08537 0.73225 0.99979 1.00000
  C1 C 0.95776 0.99999 0.91515 1.00000
  C2 C 0.04224 0.00001 0.08485 1.00000
  Cl1 Cl 0.85512 0.90021 0.33115 1.00000
  Cl2 Cl 0.14488 0.09979 0.66885 1.00000
  Cl3 Cl 0.79278 0.59375 0.99998 1.00000
  Cl4 Cl 0.20722 0.40625 0.00002 1.00000
  Cl5 Cl 0.41330 0.78603 0.00024 1.00000
  Cl6 Cl 0.58670 0.21397 0.99976 1.00000
  Cl7 Cl 0.27081 0.69258 0.32666 1.00000
  Cl8 Cl 0.72919 0.30742 0.67334 1.00000
  Cl9 Cl 0.05333 0.30739 0.32702 1.00000
  Cl10 Cl 0.94667 0.69261 0.67298 1.00000
  Cl11 Cl 0.47395 0.10159 0.33167 1.00000
  Cl12 Cl 0.52605 0.89841 0.66833 1.00000

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