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Rb2LiPu(Cl2O)2

Alexandria ALEX

Alex-ID: agm005285182 · 空间群: P1 (#1)

基础信息

化学式
Rb2LiPu(Cl2O)2
Alex-ID
agm005285182
元素数
5
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
271.12
ų
晶胞参数 a
6.6768
Å
晶胞参数 b
6.8873
Å
晶胞参数 c
6.8640
Å
α 角
110.99
°
β 角
111.30
°
γ 角
90.42
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2LiPu(Cl2O)2
Rb
2.00 · 20.0%
Li
1.00 · 10.0%
Pu
1.00 · 10.0%
Cl
4.00 · 40.0%
O
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0271
eV/atom
形成能
-2.4926
eV/atom
校正后总能量
-58.0384
eV
原始总能量
-56.6338
eV

电子结构

间接带隙
0.3520
eV
直接带隙
0.3614
eV
费米能级态密度
2.1481
总磁矩
3.0000
μB

其他信息

原型 ID

ABC2D2E4_32_spg1

分解产物

Rb7Pu3(Cl2O)6 LiCl RbCl PuO2

计算时间

2023-04-21 08:34:02.169264

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: agm005285182).

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 agm005285182
data_agm005285182
_cell_length_a     6.67680
_cell_length_b     6.88727
_cell_length_c     6.86395
_cell_angle_alpha  110.99350
_cell_angle_beta   111.29505
_cell_angle_gamma  90.42029
_cell_volume       271.11687
_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 0.30692 0.77540 0.04348 1.00000
  Rb2 Rb 0.71051 0.23951 0.97782 1.00000
  Li1 Li 0.12488 0.16495 0.61943 1.00000
  Pu1 Pu 0.48424 0.49360 0.49459 1.00000
  Cl1 Cl 0.25104 0.82913 0.53961 1.00000
  Cl2 Cl 0.21459 0.25716 0.03433 1.00000
  Cl3 Cl 0.74132 0.17438 0.46141 1.00000
  Cl4 Cl 0.76791 0.72569 0.92702 1.00000
  O1 O 0.33187 0.36989 0.60985 1.00000
  O2 O 0.62923 0.60917 0.37578 1.00000
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