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CeY2(PuS2)3

Alexandria ALEX

Alex-ID: agm034387350 · 空间群: C2/m (#12)

基础信息

化学式
CeY2(PuS2)3
Alex-ID
agm034387350
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
262.04
ų
晶胞参数 a
8.8318
Å
晶胞参数 b
8.8318
Å
晶胞参数 c
7.9237
Å
α 角
77.06
°
β 角
102.94
°
γ 角
154.17
°

组成

元素组成(原子分数)
组成信息
化学式
CeY2(PuS2)3
Ce
1.00 · 8.3%
Y
2.00 · 16.7%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0007
eV/atom
形成能
-2.2445
eV/atom
校正后总能量
-113.5542
eV
原始总能量
-109.5735
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
23.2730
总磁矩
17.6278
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

CeY2(PuS2)3

计算时间

2025-01-07 03:59:11

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: agm034387350).

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 agm034387350
data_agm034387350
_cell_length_a     8.83182
_cell_length_b     8.83182
_cell_length_c     7.92366
_cell_angle_alpha  77.05911
_cell_angle_beta   102.94089
_cell_angle_gamma  154.17477
_cell_volume       262.03830
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.83299 0.16701 0.66588 1.00000
  Y2 Y 0.16701 0.83299 0.33412 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.83487 0.16513 0.16559 1.00000
  Pu3 Pu 0.16513 0.83487 0.83441 1.00000
  S1 S 0.33080 0.66920 0.91291 1.00000
  S2 S 0.66734 0.33266 0.58267 1.00000
  S3 S 0.66920 0.33080 0.08709 1.00000
  S4 S 0.00126 0.99874 0.25647 1.00000
  S5 S 0.99874 0.00126 0.74353 1.00000
  S6 S 0.33266 0.66734 0.41733 1.00000
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