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Cs3Pu2SnSe6

Alexandria ALEX

Alex-ID: agm004635175 · 空间群: C2/m (#12)

基础信息

化学式
Cs3Pu2SnSe6
Alex-ID
agm004635175
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
411.07
ų
晶胞参数 a
7.5759
Å
晶胞参数 b
7.5759
Å
晶胞参数 c
8.6399
Å
α 角
98.37
°
β 角
98.37
°
γ 角
119.95
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3Pu2SnSe6
Cs
3.00 · 25.0%
Pu
2.00 · 16.7%
Sn
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0227
eV/atom
形成能
-1.2161
eV/atom
校正后总能量
-70.7733
eV
原始总能量
-70.7733
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0072
eV
费米能级态密度
23.3126
总磁矩
8.9995
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Cs4SnSe4 CsPuSnSe3 Cs2(PuSe2)3 Sn

计算时间

2022-06-29 13:37:21.687357

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: agm004635175).

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 agm004635175
data_agm004635175
_cell_length_a     7.57588
_cell_length_b     7.57588
_cell_length_c     8.63988
_cell_angle_alpha  98.37364
_cell_angle_beta   98.37364
_cell_angle_gamma  119.94713
_cell_volume       411.07221
_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 0.15973 0.84027 0.50000 1.00000
  Cs2 Cs 0.84027 0.15973 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.33277 0.66723 0.00000 1.00000
  Pu2 Pu 0.66723 0.33277 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93818 0.58854 0.81475 1.00000
  Se2 Se 0.71137 0.71137 0.18198 1.00000
  Se3 Se 0.06182 0.41146 0.18525 1.00000
  Se4 Se 0.58854 0.93818 0.81475 1.00000
  Se5 Se 0.28863 0.28863 0.81802 1.00000
  Se6 Se 0.41146 0.06182 0.18525 1.00000
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