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Pu(BiO3)2

Alexandria ALEX

Alex-ID: agm097543930 · 空间群: P-1 (#2)

基础信息

化学式
Pu(BiO3)2
Alex-ID
agm097543930
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
150.88
ų
晶胞参数 a
4.1348
Å
晶胞参数 b
4.0774
Å
晶胞参数 c
9.2310
Å
α 角
75.94
°
β 角
88.11
°
γ 角
89.81
°

组成

元素组成(原子分数)
组成信息
化学式
Pu(BiO3)2
Pu
1.00 · 11.1%
Bi
2.00 · 22.2%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0296
eV/atom
形成能
-2.2561
eV/atom
校正后总能量
-72.1484
eV
原始总能量
-67.9347
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0657
eV
费米能级态密度
3.2438
总磁矩
2.0000
μB

其他信息

原型 ID

AB2C6_2313_spg2

分解产物

Pu(BiO2)6 PuO3

计算时间

2025-04-07 04:00:22

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: agm097543930).

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 agm097543930
data_agm097543930
_cell_length_a     4.13483
_cell_length_b     4.07742
_cell_length_c     9.23100
_cell_angle_alpha  75.94095
_cell_angle_beta   88.11180
_cell_angle_gamma  89.80884
_cell_volume       150.88364
_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 0.55428 0.55538 0.25021 1.00000
  Bi1 Bi 0.33655 0.19158 0.88845 1.00000
  Bi2 Bi 0.77686 0.92130 0.61040 1.00000
  O1 O 0.55956 0.68630 0.02310 1.00000
  O2 O 0.54927 0.42446 0.47750 1.00000
  O3 O 0.05424 0.55502 0.25041 1.00000
  O4 O 0.80447 0.27971 0.76368 1.00000
  O5 O 0.55434 0.05521 0.25046 1.00000
  O6 O 0.31043 0.83105 0.73579 1.00000
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