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Ce3PuZn

Alexandria ALEX

Alex-ID: agm005752137 · 空间群: R3m (#160)

基础信息

化学式
Ce3PuZn
Alex-ID
agm005752137
元素数
3
位点数
10
空间群
R3m (#160)
晶系
trigonal
体积
271.46
ų
晶胞参数 a
7.5962
Å
晶胞参数 b
7.5962
Å
晶胞参数 c
7.5962
Å
α 角
125.33
°
β 角
125.33
°
γ 角
54.67
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3PuZn
Ce
6.00 · 60.0%
Pu
2.00 · 20.0%
Zn
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1448
eV/atom
形成能
0.0262
eV/atom
校正后总能量
-66.5619
eV
原始总能量
-66.5619
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
20.0317
总磁矩
5.6155
μB

其他信息

原型 ID

ABC3_7509_spg160

分解产物

Ce6PuZn2 Pu

计算时间

2023-07-06 07:10:12.985663

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: agm005752137).

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 agm005752137
data_agm005752137
_cell_length_a     7.59624
_cell_length_b     7.59617
_cell_length_c     7.59620
_cell_angle_alpha  125.32928
_cell_angle_beta   125.32997
_cell_angle_gamma  54.67205
_cell_volume       271.45727
_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 0.99725 0.62951 0.40385 1.00000
  Ce2 Ce 0.49528 0.13148 0.40385 1.00000
  Ce3 Ce 0.99724 0.13147 0.90579 1.00000
  Ce4 Ce 0.51185 0.64607 0.39856 1.00000
  Ce5 Ce 0.51184 0.13675 0.88923 1.00000
  Ce6 Ce 0.00253 0.64606 0.88922 1.00000
  Pu1 Pu 0.75132 0.88556 0.64978 1.00000
  Pu2 Pu 0.08001 0.21425 0.32108 1.00000
  Zn1 Zn 0.47777 0.61199 0.92333 1.00000
  Zn2 Zn 0.94223 0.07644 0.45882 1.00000
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