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Ce15Pu

Alexandria ALEX

Alex-ID: agm068620161 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ce15Pu
Alex-ID
agm068620161
元素数
2
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
413.58
ų
晶胞参数 a
6.6350
Å
晶胞参数 b
6.6350
Å
晶胞参数 c
9.3945
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
Ce15Pu
Ce
15.00 · 93.8%
Pu
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0309
eV/atom
形成能
0.0115
eV/atom
校正后总能量
-103.1567
eV
原始总能量
-103.1567
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
36.3781
总磁矩
4.4994
μB

其他信息

原型 ID

AB15_1_spg221

分解产物

Ce6Pu Ce

计算时间

2024-09-26 00:44:55.823518

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: agm068620161).

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 agm068620161
data_agm068620161
_cell_length_a     6.63499
_cell_length_b     6.63499
_cell_length_c     9.39453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.57666
_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 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.50000 1.00000
  Ce5 Ce 0.50000 0.00000 0.00000 1.00000
  Ce6 Ce 0.50000 0.00000 0.50000 1.00000
  Ce7 Ce 0.75071 0.75071 0.75070 1.00000
  Ce8 Ce 0.75071 0.75071 0.24930 1.00000
  Ce9 Ce 0.24929 0.24929 0.75070 1.00000
  Ce10 Ce 0.24929 0.24929 0.24930 1.00000
  Ce11 Ce 0.24929 0.75071 0.75070 1.00000
  Ce12 Ce 0.24929 0.75071 0.24930 1.00000
  Ce13 Ce 0.75071 0.24929 0.75070 1.00000
  Ce14 Ce 0.75071 0.24929 0.24930 1.00000
  Ce15 Ce 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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