Pu(IO3)4

Alexandria ALEX

Alex-ID: agm003242560 · 空间群: P4_2/n (#86)

Alexandria Database API

基础信息

化学式

Pu(IO3)4

Alex-ID

agm003242560

元素数

位点数

空间群

P4_2/n (#86)

晶系

tetragonal

体积

559.08

Å³

晶胞参数 a

10.1913

晶胞参数 b

10.1913

晶胞参数 c

5.3829

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pu(IO3)4

2.00 · 5.9%

8.00 · 23.5%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0328

eV/atom

形成能

-1.2404

eV/atom

校正后总能量

-202.2355

原始总能量

-185.3805

电子结构

间接带隙

0.1463

直接带隙

0.1953

费米能级态密度

12.1247

总磁矩

8.0000

μB

其他信息

原型 ID

AB4C12_35_spg86

分解产物

Pu(IO4)2 I2O5 I

计算时间

2021-12-26 16:54:50.320320

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: agm003242560).

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 agm003242560
data_agm003242560
_cell_length_a     10.19134
_cell_length_b     10.19134
_cell_length_c     5.38287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       559.08286
_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 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  I1 I 0.00097 0.27033 0.96973 1.00000
  I2 I 0.50097 0.77033 0.53027 1.00000
  I3 I 0.49903 0.22967 0.53027 1.00000
  I4 I 0.27033 0.99903 0.03027 1.00000
  I5 I 0.22967 0.50097 0.46973 1.00000
  I6 I 0.72967 0.00097 0.03027 1.00000
  I7 I 0.77033 0.49903 0.46973 1.00000
  I8 I 0.99903 0.72967 0.96973 1.00000
  O1 O 0.57677 0.69006 0.80246 1.00000
  O2 O 0.69006 0.42323 0.19754 1.00000
  O3 O 0.90063 0.38041 0.50744 1.00000
  O4 O 0.57180 0.65026 0.30557 1.00000
  O5 O 0.34974 0.57180 0.69443 1.00000
  O6 O 0.19006 0.92323 0.30246 1.00000
  O7 O 0.15026 0.92820 0.80557 1.00000
  O8 O 0.30994 0.57677 0.19754 1.00000
  O9 O 0.80994 0.07677 0.30246 1.00000
  O10 O 0.65026 0.42820 0.69443 1.00000
  O11 O 0.59937 0.11959 0.99256 1.00000
  O12 O 0.09937 0.61959 0.50744 1.00000
  O13 O 0.38041 0.09937 0.49256 1.00000
  O14 O 0.92323 0.80994 0.69754 1.00000
  O15 O 0.07677 0.19006 0.69754 1.00000
  O16 O 0.61959 0.90063 0.49256 1.00000
  O17 O 0.07180 0.15026 0.19443 1.00000
  O18 O 0.42820 0.34974 0.30557 1.00000
  O19 O 0.11959 0.40063 0.00744 1.00000
  O20 O 0.88041 0.59937 0.00744 1.00000
  O21 O 0.40063 0.88041 0.99256 1.00000
  O22 O 0.92820 0.84974 0.19443 1.00000
  O23 O 0.42323 0.30994 0.80246 1.00000
  O24 O 0.84974 0.07180 0.80557 1.00000

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