CeY2(PuSe2)3

Alexandria ALEX

Alex-ID: agm034991222 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CeY2(PuSe2)3

Alex-ID

agm034991222

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

300.52

Å³

晶胞参数 a

7.1629

晶胞参数 b

7.1629

晶胞参数 c

7.1740

α 角

80.42

β 角

99.58

γ 角

59.99

组成

元素组成（原子分数）

组成信息

化学式

CeY2(PuSe2)3

1.00 · 8.3%

2.00 · 16.7%

3.00 · 25.0%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.6767

eV/atom

校正后总能量

-102.9202

原始总能量

-102.9202

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

27.4538

总磁矩

18.5424

μB

其他信息

原型 ID

AB2C3D6_242_spg12

分解产物

Y3Pu5Se8 YPuSe2 Ce3PuSe4

计算时间

2025-01-03 12:06:46

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: agm034991222).

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

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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 agm034991222
data_agm034991222
_cell_length_a     7.16287
_cell_length_b     7.16287
_cell_length_c     7.17399
_cell_angle_alpha  80.41636
_cell_angle_beta   99.58364
_cell_angle_gamma  59.98707
_cell_volume       300.52485
_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 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.33268 0.33268 0.50000 1.00000
  Y2 Y 0.66732 0.66732 0.50000 1.00000
  Pu1 Pu 0.16439 0.16439 0.00000 1.00000
  Pu2 Pu 0.83561 0.83561 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.42204 0.91643 0.75019 1.00000
  Se2 Se 0.25649 0.74351 0.25280 1.00000
  Se3 Se 0.57796 0.08357 0.24981 1.00000
  Se4 Se 0.08357 0.57796 0.75019 1.00000
  Se5 Se 0.74351 0.25649 0.74720 1.00000
  Se6 Se 0.91643 0.42204 0.24981 1.00000

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