Pu7SCl12

Alexandria ALEX

Alex-ID: agm005806868 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Pu7SCl12

Alex-ID

agm005806868

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

598.82

Å³

晶胞参数 a

8.9730

晶胞参数 b

8.9730

晶胞参数 c

8.9730

α 角

107.17

β 角

107.17

γ 角

107.17

组成

元素组成（原子分数）

组成信息

化学式

Pu7SCl12

7.00 · 35.0%

1.00 · 5.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0231

eV/atom

形成能

-2.1506

eV/atom

校正后总能量

-162.5095

原始总能量

-161.8460

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

61.8267

总磁矩

42.0042

μB

其他信息

原型 ID

AB7C12_30_spg148

分解产物

Pu2Cl5 PuS Pu

计算时间

2023-07-16 11:09:05.484480

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: agm005806868).

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 agm005806868
data_agm005806868
_cell_length_a     8.97295
_cell_length_b     8.97295
_cell_length_c     8.97295
_cell_angle_alpha  107.17160
_cell_angle_beta   107.17160
_cell_angle_gamma  107.17160
_cell_volume       598.82208
_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
  Pu1 Pu 0.97102 0.66239 0.88543 1.00000
  Pu2 Pu 0.33761 0.11457 0.02898 1.00000
  Pu3 Pu 0.11457 0.02898 0.33761 1.00000
  Pu4 Pu 0.50000 0.50000 0.50000 1.00000
  Pu5 Pu 0.88543 0.97102 0.66239 1.00000
  Pu6 Pu 0.66239 0.88543 0.97102 1.00000
  Pu7 Pu 0.02898 0.33761 0.11457 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92562 0.31519 0.77856 1.00000
  Cl2 Cl 0.68481 0.22144 0.07438 1.00000
  Cl3 Cl 0.45733 0.15713 0.37485 1.00000
  Cl4 Cl 0.84287 0.62515 0.54267 1.00000
  Cl5 Cl 0.22144 0.07438 0.68481 1.00000
  Cl6 Cl 0.62515 0.54267 0.84287 1.00000
  Cl7 Cl 0.37485 0.45733 0.15713 1.00000
  Cl8 Cl 0.77856 0.92562 0.31519 1.00000
  Cl9 Cl 0.15713 0.37485 0.45733 1.00000
  Cl10 Cl 0.54267 0.84287 0.62515 1.00000
  Cl11 Cl 0.31519 0.77856 0.92562 1.00000
  Cl12 Cl 0.07438 0.68481 0.22144 1.00000

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