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Pu4Bi3O2

Alexandria ALEX

Alex-ID: agm005643566 · 空间群: C2/m (#12)

基础信息

化学式
Pu4Bi3O2
Alex-ID
agm005643566
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
226.89
ų
晶胞参数 a
4.0360
Å
晶胞参数 b
7.2292
Å
晶胞参数 c
8.7318
Å
α 角
69.71
°
β 角
76.64
°
γ 角
73.79
°

组成

元素组成(原子分数)
组成信息
化学式
Pu4Bi3O2
Pu
4.00 · 44.4%
Bi
3.00 · 33.3%
O
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0988
eV/atom
形成能
-1.4740
eV/atom
校正后总能量
-92.1530
eV
原始总能量
-90.7484
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
34.9008
总磁矩
-0.7451
μB

其他信息

原型 ID

A2B3C4_512_spg12

分解产物

PuBi Pu2BiO2

计算时间

2023-06-30 21:42:52.888140

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: agm005643566).

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 agm005643566
data_agm005643566
_cell_length_a     4.03605
_cell_length_b     7.22916
_cell_length_c     8.73177
_cell_angle_alpha  69.70855
_cell_angle_beta   76.63741
_cell_angle_gamma  73.79049
_cell_volume       226.89362
_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 0.30112 0.27321 0.12454 1.00000
  Pu2 Pu 0.69888 0.72679 0.87546 1.00000
  Pu3 Pu 0.12644 0.16196 0.58517 1.00000
  Pu4 Pu 0.87356 0.83804 0.41483 1.00000
  Bi1 Bi 0.40375 0.48930 0.70320 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.59625 0.51070 0.29680 1.00000
  O1 O 0.30434 0.02114 0.37019 1.00000
  O2 O 0.69566 0.97886 0.62981 1.00000
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