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Ce8Pm6Pu

Alexandria ALEX

Alex-ID: agm072913387 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ce8Pm6Pu
Alex-ID
agm072913387
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
458.98
ų
晶胞参数 a
8.0303
Å
晶胞参数 b
8.0303
Å
晶胞参数 c
8.0303
Å
α 角
72.62
°
β 角
72.62
°
γ 角
72.62
°

组成

元素组成（原子分数）
组成信息
化学式
Ce8Pm6Pu
Ce
8.00 · 53.3%
Pm
6.00 · 40.0%
Pu
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0404
eV/atom
形成能
0.0196
eV/atom
校正后总能量
-90.0129
eV
原始总能量
-90.0129
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
34.9657
总磁矩
2.3048
μB

其他信息

原型 ID

AB6C8_0_spg148

分解产物

Ce Pm Ce6Pu

计算时间

2024-10-05 16:10:21.057390

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: agm072913387).

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 agm072913387
data_agm072913387
_cell_length_a     8.03028
_cell_length_b     8.03028
_cell_length_c     8.03028
_cell_angle_alpha  72.61951
_cell_angle_beta   72.61951
_cell_angle_gamma  72.61951
_cell_volume       458.98363
_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 0.74804 0.74804 0.74804 1.00000
  Ce2 Ce 0.25196 0.25196 0.25196 1.00000
  Ce3 Ce 0.10407 0.68375 0.96372 1.00000
  Ce4 Ce 0.68375 0.96372 0.10407 1.00000
  Ce5 Ce 0.96372 0.10407 0.68375 1.00000
  Ce6 Ce 0.89593 0.31625 0.03628 1.00000
  Ce7 Ce 0.31625 0.03628 0.89593 1.00000
  Ce8 Ce 0.03628 0.89593 0.31625 1.00000
  Pm1 Pm 0.82763 0.53119 0.39404 1.00000
  Pm2 Pm 0.53119 0.39404 0.82763 1.00000
  Pm3 Pm 0.39404 0.82763 0.53119 1.00000
  Pm4 Pm 0.17237 0.46881 0.60596 1.00000
  Pm5 Pm 0.46881 0.60596 0.17237 1.00000
  Pm6 Pm 0.60596 0.17237 0.46881 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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