Pu(SO3)3

Alexandria ALEX

Alex-ID: agm005996562 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Pu(SO3)3

Alex-ID

agm005996562

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

464.80

Å³

晶胞参数 a

8.6037

晶胞参数 b

8.1648

晶胞参数 c

8.9682

α 角

68.81

β 角

61.34

γ 角

58.21

组成

元素组成（原子分数）

组成信息

化学式

Pu(SO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0587

eV/atom

形成能

-2.1898

eV/atom

校正后总能量

-199.6117

原始总能量

-182.9898

电子结构

间接带隙

0.1868

直接带隙

0.2188

费米能级态密度

7.7311

总磁矩

8.0000

μB

其他信息

原型 ID

AB3C9_389_spg9

分解产物

PuSO5 SO2

计算时间

2023-08-10 11:06:35.014548

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: agm005996562).

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 agm005996562
data_agm005996562
_cell_length_a     8.60372
_cell_length_b     8.16476
_cell_length_c     8.96817
_cell_angle_alpha  68.80635
_cell_angle_beta   61.33544
_cell_angle_gamma  58.20501
_cell_volume       464.80382
_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 0.99939 0.50155 0.00203 1.00000
  Pu2 Pu 0.49704 0.00155 0.50203 1.00000
  S1 S 0.87286 0.53907 0.63462 1.00000
  S2 S 0.95345 0.03907 0.13462 1.00000
  S3 S 0.04471 0.96154 0.79202 1.00000
  S4 S 0.20174 0.46154 0.29202 1.00000
  S5 S 0.51358 0.23670 0.75729 1.00000
  S6 S 0.49244 0.73669 0.25729 1.00000
  O1 O 0.28350 0.25064 0.37959 1.00000
  O2 O 0.08628 0.75064 0.87959 1.00000
  O3 O 0.30069 0.29937 0.89470 1.00000
  O4 O 0.50523 0.79936 0.39471 1.00000
  O5 O 0.23782 0.97406 0.73667 1.00000
  O6 O 0.05146 0.47407 0.23666 1.00000
  O7 O 0.69711 0.70362 0.11145 1.00000
  O8 O 0.48783 0.20362 0.61144 1.00000
  O9 O 0.77530 0.01155 0.26954 1.00000
  O10 O 0.94360 0.51156 0.76955 1.00000
  O11 O 0.70867 0.73976 0.63007 1.00000
  O12 O 0.92150 0.23976 0.13007 1.00000
  O13 O 0.48040 0.55311 0.32770 1.00000
  O14 O 0.63879 0.05311 0.82770 1.00000
  O15 O 0.56540 0.39707 0.69477 1.00000
  O16 O 0.34276 0.89706 0.19477 1.00000
  O17 O 0.89839 0.08947 0.94740 1.00000
  O18 O 0.06474 0.58947 0.44740 1.00000

获取直接链接