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Ce2Pu5Mn2

Alexandria ALEX

Alex-ID: agm009604659 · 空间群: P-1 (#2)

基础信息

化学式
Ce2Pu5Mn2
Alex-ID
agm009604659
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
183.76
ų
晶胞参数 a
4.2904
Å
晶胞参数 b
6.1318
Å
晶胞参数 c
7.7569
Å
α 角
72.34
°
β 角
75.51
°
γ 角
97.16
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Pu5Mn2
Ce
2.00 · 22.2%
Pu
5.00 · 55.6%
Mn
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1908
eV/atom
形成能
0.1793
eV/atom
校正后总能量
-100.2532
eV
原始总能量
-100.2532
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
19.3410
总磁矩
-5.2006
μB

其他信息

原型 ID

A2B2C5_1923_spg12

分解产物

Ce6Pu Pu Mn

计算时间

2024-03-29 11:22:24

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: agm009604659).

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 agm009604659
data_agm009604659
_cell_length_a     4.29041
_cell_length_b     6.13180
_cell_length_c     7.75687
_cell_angle_alpha  72.33623
_cell_angle_beta   75.50669
_cell_angle_gamma  97.15632
_cell_volume       183.75800
_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 0.58818 0.31381 0.13315 1.00000
  Ce2 Ce 0.41182 0.68619 0.86685 1.00000
  Pu1 Pu 0.09419 0.97456 0.35208 1.00000
  Pu2 Pu 0.90581 0.02544 0.64792 1.00000
  Pu3 Pu 0.51310 0.75279 0.40748 1.00000
  Pu4 Pu 0.48690 0.24721 0.59252 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.94790 0.50119 0.67611 1.00000
  Mn2 Mn 0.05210 0.49881 0.32389 1.00000
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