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CsSm2PuO8

Alexandria ALEX

Alex-ID: agm004906263 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
CsSm2PuO8
Alex-ID
agm004906263
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
214.66
ų
晶胞参数 a
5.1607
Å
晶胞参数 b
5.1564
Å
晶胞参数 c
8.0712
Å
α 角
88.72
°
β 角
88.73
°
γ 角
90.61
°

组成

元素组成（原子分数）
组成信息
化学式
CsSm2PuO8
Cs
1.00 · 8.3%
Sm
2.00 · 16.7%
Pu
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1277
eV/atom
形成能
-2.9357
eV/atom
校正后总能量
-99.5297
eV
原始总能量
-93.9113
eV

电子结构

间接带隙
0.6309
eV
直接带隙
0.7572
eV
费米能级态密度
-0.2504
总磁矩
0.9574
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

Cs2PuO6 Sm6PuO12 CsPuO4 CsO12

计算时间

2023-01-06 08:11:23.053205

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: agm004906263).

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 agm004906263
data_agm004906263
_cell_length_a     5.16067
_cell_length_b     5.15645
_cell_length_c     8.07120
_cell_angle_alpha  88.72329
_cell_angle_beta   88.72943
_cell_angle_gamma  90.60930
_cell_volume       214.66120
_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 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.48918 0.48907 0.78544 1.00000
  Sm2 Sm 0.51082 0.51093 0.21456 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.16754 0.79674 0.17715 1.00000
  O2 O 0.70711 0.70659 0.98745 1.00000
  O3 O 0.79651 0.16730 0.17710 1.00000
  O4 O 0.83246 0.20326 0.82285 1.00000
  O5 O 0.29289 0.29341 0.01255 1.00000
  O6 O 0.20349 0.83270 0.82290 1.00000
  O7 O 0.60353 0.60470 0.49793 1.00000
  O8 O 0.39647 0.39530 0.50207 1.00000
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