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Rb3Na3PuI8

Alexandria ALEX

Alex-ID: agm004701451 · 空间群: R-3m (#166)

基础信息

化学式
Rb3Na3PuI8
Alex-ID
agm004701451
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
678.15
ų
晶胞参数 a
9.6150
Å
晶胞参数 b
9.6216
Å
晶胞参数 c
10.1244
Å
α 角
118.39
°
β 角
90.00
°
γ 角
119.98
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3Na3PuI8
Rb
3.00 · 20.0%
Na
3.00 · 20.0%
Pu
1.00 · 6.7%
I
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0317
eV/atom
形成能
-1.2864
eV/atom
校正后总能量
-52.8890
eV
原始总能量
-52.8890
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
21.6339
总磁矩
5.9959
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Rb5(PuI4)3 NaI RbI Pu

计算时间

2023-02-09 01:01:27.044402

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: agm004701451).

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 agm004701451
data_agm004701451
_cell_length_a     9.61503
_cell_length_b     9.62161
_cell_length_c     10.12441
_cell_angle_alpha  118.39353
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97739
_cell_volume       678.14693
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  I1 I 0.26207 0.52415 0.28682 1.00000
  I2 I 0.73793 0.47585 0.71318 1.00000
  I3 I 0.76643 0.53286 0.28956 1.00000
  I4 I 0.23357 0.46714 0.71044 1.00000
  I5 I 0.76607 0.02292 0.28952 1.00000
  I6 I 0.23393 0.97708 0.71048 1.00000
  I7 I 0.25685 0.02292 0.28952 1.00000
  I8 I 0.74315 0.97708 0.71048 1.00000
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