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Ce3Pu

Alexandria ALEX

Alex-ID: agm015828080 · 空间群: P-1 (#2)

基础信息

化学式
Ce3Pu
Alex-ID
agm015828080
元素数
2
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
208.59
ų
晶胞参数 a
6.1059
Å
晶胞参数 b
5.5799
Å
晶胞参数 c
8.0441
Å
α 角
84.04
°
β 角
129.57
°
γ 角
99.09
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3Pu
Ce
6.00 · 75.0%
Pu
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0829
eV/atom
形成能
0.0439
eV/atom
校正后总能量
-63.9157
eV
原始总能量
-63.9157
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
19.3058
总磁矩
9.9734
μB

其他信息

原型 ID

AB3_1853_spg1

分解产物

Ce6Pu Pu

计算时间

2024-11-23 16:53:40.824045

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: agm015828080).

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 agm015828080
data_agm015828080
_cell_length_a     6.10595
_cell_length_b     5.57989
_cell_length_c     8.04411
_cell_angle_alpha  84.04295
_cell_angle_beta   129.57415
_cell_angle_gamma  99.09474
_cell_volume       208.59364
_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 0.01299 0.74183 0.14271 1.00000
  Ce2 Ce 0.21188 0.19408 0.40240 1.00000
  Ce3 Ce 0.29601 0.67846 0.71325 1.00000
  Ce4 Ce 0.78812 0.80592 0.59760 1.00000
  Ce5 Ce 0.70399 0.32154 0.28675 1.00000
  Ce6 Ce 0.98701 0.25817 0.85729 1.00000
  Pu1 Pu 0.52767 0.15674 0.83080 1.00000
  Pu2 Pu 0.47233 0.84326 0.16920 1.00000
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