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Pu5O6

Alexandria ALEX

Alex-ID: agm005537620 · 空间群: C2/m (#12)

基础信息

化学式
Pu5O6
Alex-ID
agm005537620
元素数
2
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
176.62
ų
晶胞参数 a
6.0010
Å
晶胞参数 b
5.9866
Å
晶胞参数 c
6.0084
Å
α 角
80.61
°
β 角
71.01
°
γ 角
59.92
°

组成

元素组成(原子分数)
组成信息
化学式
Pu5O6
Pu
5.00 · 45.5%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.2219
eV/atom
形成能
-2.9232
eV/atom
校正后总能量
-133.5640
eV
原始总能量
-129.3503
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
32.7407
总磁矩
4.9712
μB

其他信息

原型 ID

A5B6_9_spg12

分解产物

Pu2O3 Pu

计算时间

2023-05-28 22:38:57.329819

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: agm005537620).

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 agm005537620
data_agm005537620
_cell_length_a     6.00098
_cell_length_b     5.98656
_cell_length_c     6.00839
_cell_angle_alpha  80.61337
_cell_angle_beta   71.00973
_cell_angle_gamma  59.92027
_cell_volume       176.61758
_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
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.33296 0.33408 1.00000 1.00000
  Pu3 Pu 0.66704 0.66592 0.00000 1.00000
  Pu4 Pu 0.15916 0.68167 0.50000 1.00000
  Pu5 Pu 0.84084 0.31833 0.50000 1.00000
  O1 O 0.72730 0.00000 0.75317 1.00000
  O2 O 0.27270 1.00000 0.24683 1.00000
  O3 O 0.44087 0.64671 0.74164 1.00000
  O4 O 0.91243 0.64671 0.25836 1.00000
  O5 O 0.55913 0.35329 0.25836 1.00000
  O6 O 0.08757 0.35329 0.74164 1.00000
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