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Pu2PaO8

Alexandria ALEX

Alex-ID: agm005879697 · 空间群: P1 (#1)

基础信息

化学式
Pu2PaO8
Alex-ID
agm005879697
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
182.14
ų
晶胞参数 a
4.1428
Å
晶胞参数 b
5.7441
Å
晶胞参数 c
8.1723
Å
α 角
97.25
°
β 角
86.18
°
γ 角
71.84
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2PaO8
Pu
2.00 · 18.2%
Pa
1.00 · 9.1%
O
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0531
eV/atom
形成能
-3.3848
eV/atom
校正后总能量
-115.0614
eV
原始总能量
-109.4431
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
8.5298
总磁矩
5.0000
μB

其他信息

原型 ID

AB2C8_2020_spg1

分解产物

Pu2O5 PuO3 Pa2O5

计算时间

2023-09-28 13:45:18

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: agm005879697).

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 agm005879697
data_agm005879697
_cell_length_a     4.14279
_cell_length_b     5.74413
_cell_length_c     8.17228
_cell_angle_alpha  97.25369
_cell_angle_beta   86.17732
_cell_angle_gamma  71.83906
_cell_volume       182.14373
_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 0.36562 0.71501 0.41572 1.00000
  Pu2 Pu 0.96930 0.40305 0.73570 1.00000
  Pa1 Pa 0.55903 0.10705 0.04081 1.00000
  O1 O 0.33896 0.89137 0.23028 1.00000
  O2 O 0.42010 0.53356 0.60155 1.00000
  O3 O 0.13185 0.10068 0.59188 1.00000
  O4 O 0.05402 0.15077 0.97699 1.00000
  O5 O 0.86533 0.70411 0.44129 1.00000
  O6 O 0.49005 0.37408 0.24142 1.00000
  O7 O 0.49850 0.31031 0.84311 1.00000
  O8 O 0.80724 0.71000 0.88125 1.00000
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