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Pu(HO3)2

Alexandria ALEX

Alex-ID: agm005654849 · 空间群: C2/m (#12)

基础信息

化学式
Pu(HO3)2
Alex-ID
agm005654849
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
114.94
ų
晶胞参数 a
7.8811
Å
晶胞参数 b
7.8811
Å
晶胞参数 c
6.5881
Å
α 角
43.22
°
β 角
43.22
°
γ 角
24.96
°

组成

元素组成(原子分数)
组成信息
化学式
Pu(HO3)2
Pu
1.00 · 11.1%
H
2.00 · 22.2%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2224
eV/atom
形成能
-1.6369
eV/atom
校正后总能量
-65.2924
eV
原始总能量
-61.0786
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0753
eV
费米能级态密度
3.1247
总磁矩
-0.0192
μB

其他信息

原型 ID

AB2C6_2706_spg12

分解产物

Pu3O11 PuO6 H2O

计算时间

2023-07-14 13:30:48.858636

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: agm005654849).

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 agm005654849
data_agm005654849
_cell_length_a     7.88113
_cell_length_b     7.88113
_cell_length_c     6.58806
_cell_angle_alpha  43.22024
_cell_angle_beta   43.22024
_cell_angle_gamma  24.96385
_cell_volume       114.93826
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.83293 0.83293 0.25766 1.00000
  H2 H 0.16707 0.16707 0.74234 1.00000
  O1 O 0.22572 0.22572 0.51859 1.00000
  O2 O 0.77428 0.77428 0.48141 1.00000
  O3 O 0.05804 0.05804 0.13913 1.00000
  O4 O 0.61356 0.61356 0.35575 1.00000
  O5 O 0.94196 0.94196 0.86087 1.00000
  O6 O 0.38644 0.38644 0.64425 1.00000
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