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Cs2Pu2ZnSe6

Alexandria ALEX

Alex-ID: agm004584342 · 空间群: C2/m (#12)

基础信息

化学式
Cs2Pu2ZnSe6
Alex-ID
agm004584342
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
386.70
ų
晶胞参数 a
7.3647
Å
晶胞参数 b
7.3647
Å
晶胞参数 c
8.8826
Å
α 角
97.16
°
β 角
97.16
°
γ 角
123.68
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Pu2ZnSe6
Cs
2.00 · 18.2%
Pu
2.00 · 18.2%
Zn
1.00 · 9.1%
Se
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1026
eV/atom
形成能
-1.1160
eV/atom
校正后总能量
-64.8740
eV
原始总能量
-64.8740
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
15.8609
总磁矩
8.0000
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Cs2Zn3Se4 Cs2(PuSe2)3 CsSe2 ZnSe

计算时间

2022-06-25 06:37:14.853639

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: agm004584342).

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 agm004584342
data_agm004584342
_cell_length_a     7.36469
_cell_length_b     7.36469
_cell_length_c     8.88257
_cell_angle_alpha  97.15501
_cell_angle_beta   97.15501
_cell_angle_gamma  123.67899
_cell_volume       386.70124
_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 0.84438 0.15562 0.00000 1.00000
  Cs2 Cs 0.15562 0.84438 0.00000 1.00000
  Pu1 Pu 0.33389 0.66611 0.50000 1.00000
  Pu2 Pu 0.66611 0.33389 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75635 0.75635 0.65744 1.00000
  Se2 Se 0.05575 0.41362 0.68449 1.00000
  Se3 Se 0.24365 0.24365 0.34256 1.00000
  Se4 Se 0.41362 0.05575 0.68449 1.00000
  Se5 Se 0.94425 0.58638 0.31551 1.00000
  Se6 Se 0.58638 0.94425 0.31551 1.00000
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