Rb5PuO8

Alexandria ALEX

Alex-ID: agm006118220 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式

Rb5PuO8

Alex-ID

agm006118220

元素数

位点数

空间群

I-4 (#82)

晶系

tetragonal

体积

277.26

Å³

晶胞参数 a

7.1211

晶胞参数 b

7.1211

晶胞参数 c

7.1211

α 角

111.19

β 角

111.19

γ 角

106.09

组成

元素组成（原子分数）

组成信息

化学式

Rb5PuO8

5.00 · 35.7%

1.00 · 7.1%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.1038

eV/atom

形成能

-1.9867

eV/atom

校正后总能量

-86.6488

原始总能量

-81.0305

电子结构

间接带隙

0.5355

直接带隙

0.5623

费米能级态密度

0.0783

总磁矩

0.9998

μB

其他信息

原型 ID

AB5C8_189_spg82

分解产物

Rb3PuO5 Rb2O3

计算时间

2023-08-13 17:50:40.716762

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: agm006118220).

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 agm006118220
data_agm006118220
_cell_length_a     7.12108
_cell_length_b     7.12108
_cell_length_c     7.12108
_cell_angle_alpha  111.18813
_cell_angle_beta   111.18811
_cell_angle_gamma  106.08943
_cell_volume       277.26079
_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
  Rb1 Rb 0.91190 0.24921 0.88624 1.00000
  Rb2 Rb 0.75079 0.63703 0.66269 1.00000
  Rb3 Rb 0.36297 0.02566 0.11376 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.97434 0.08810 0.33731 1.00000
  Pu1 Pu 0.25000 0.75000 0.50000 1.00000
  O1 O 0.03088 0.69768 0.19397 1.00000
  O2 O 0.30232 0.49629 0.33320 1.00000
  O3 O 0.55067 0.93281 0.44650 1.00000
  O4 O 0.06719 0.51369 0.61786 1.00000
  O5 O 0.89583 0.44933 0.38214 1.00000
  O6 O 0.16310 0.96912 0.66680 1.00000
  O7 O 0.50371 0.83690 0.80603 1.00000
  O8 O 0.48631 0.10417 0.55350 1.00000

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