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Ce4PuAl

Alexandria ALEX

Alex-ID: agm003741237 · 空间群: Pnc2 (#30)

Alexandria Database API

基础信息

化学式
Ce4PuAl
Alex-ID
agm003741237
元素数
3
位点数
12
空间群
Pnc2 (#30)
晶系
orthorhombic
体积
334.58
ų
晶胞参数 a
6.7537
Å
晶胞参数 b
7.2569
Å
晶胞参数 c
6.8266
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce4PuAl
Ce
8.00 · 66.7%
Pu
2.00 · 16.7%
Al
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2728
eV/atom
形成能
0.0948
eV/atom
校正后总能量
-82.4889
eV
原始总能量
-82.4889
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
24.0194
总磁矩
0.0075
μB

其他信息

原型 ID

ABC4_24_spg30

分解产物

Ce6PuAl2 Ce6Pu Pu

计算时间

2022-04-18 08:31:44.411895

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: agm003741237).

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 agm003741237
data_agm003741237
_cell_length_a     6.75366
_cell_length_b     7.25694
_cell_length_c     6.82656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.57579
_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 0.26140 0.85886 0.08144 1.00000
  Ce2 Ce 0.18211 0.28047 0.88888 1.00000
  Ce3 Ce 0.31789 0.28047 0.38888 1.00000
  Ce4 Ce 0.23860 0.85886 0.58144 1.00000
  Ce5 Ce 0.68211 0.71953 0.38888 1.00000
  Ce6 Ce 0.76140 0.14114 0.58144 1.00000
  Ce7 Ce 0.73860 0.14114 0.08144 1.00000
  Ce8 Ce 0.81789 0.71953 0.88888 1.00000
  Pu1 Pu 0.00000 0.00000 0.82898 1.00000
  Pu2 Pu 0.50000 0.00000 0.32898 1.00000
  Al1 Al 0.00000 0.50000 0.23039 1.00000
  Al2 Al 0.50000 0.50000 0.73039 1.00000
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