PuU9O20

Alexandria ALEX

Alex-ID: agm023909494 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

PuU9O20

Alex-ID

agm023909494

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

396.52

Å³

晶胞参数 a

6.6028

晶胞参数 b

7.6874

晶胞参数 c

8.5801

α 角

103.61

β 角

97.38

γ 角

106.63

组成

元素组成（原子分数）

组成信息

化学式

PuU9O20

1.00 · 3.3%

9.00 · 30.0%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0390

eV/atom

形成能

-3.7195

eV/atom

校正后总能量

-326.6760

原始总能量

-312.6302

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

59.7861

总磁矩

3.4508

μB

其他信息

原型 ID

AB9C20_1_spg2

分解产物

PuU8O18 UO2

计算时间

2025-03-01 12:45:58

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: agm023909494).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm023909494
data_agm023909494
_cell_length_a     6.60278
_cell_length_b     7.68744
_cell_length_c     8.58007
_cell_angle_alpha  103.60641
_cell_angle_beta   97.37584
_cell_angle_gamma  106.63207
_cell_volume       396.52158
_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 0.00000 1.00000
  U1 U 0.79994 0.60036 0.60057 1.00000
  U2 U 0.60004 0.19960 0.19932 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
  U4 U 0.79973 0.09979 0.60081 1.00000
  U5 U 0.20006 0.39964 0.39943 1.00000
  U6 U 0.60185 0.70070 0.19963 1.00000
  U7 U 0.39815 0.29930 0.80037 1.00000
  U8 U 0.20027 0.90021 0.39919 1.00000
  U9 U 0.39996 0.80040 0.80068 1.00000
  O1 O 0.84902 0.32573 0.45150 1.00000
  O2 O 0.64256 0.92204 0.05245 1.00000
  O3 O 0.44735 0.52303 0.64923 1.00000
  O4 O 0.95084 0.76909 0.15390 1.00000
  O5 O 0.85215 0.82529 0.45094 1.00000
  O6 O 0.74533 0.37477 0.74958 1.00000
  O7 O 0.25751 0.12839 0.25578 1.00000
  O8 O 0.64862 0.42555 0.04959 1.00000
  O9 O 0.94858 0.28210 0.15379 1.00000
  O10 O 0.44751 0.02496 0.64828 1.00000
  O11 O 0.55249 0.97504 0.35172 1.00000
  O12 O 0.05142 0.71790 0.84621 1.00000
  O13 O 0.74249 0.87161 0.74422 1.00000
  O14 O 0.25467 0.62523 0.25042 1.00000
  O15 O 0.35138 0.57445 0.95041 1.00000
  O16 O 0.04916 0.23091 0.84610 1.00000
  O17 O 0.55265 0.47697 0.35077 1.00000
  O18 O 0.14785 0.17471 0.54906 1.00000
  O19 O 0.35744 0.07796 0.94755 1.00000
  O20 O 0.15098 0.67427 0.54850 1.00000

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