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Rb2Y2PuO6

Alexandria ALEX

Alex-ID: agm004580862 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb2Y2PuO6
Alex-ID
agm004580862
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
211.62
ų
晶胞参数 a
6.0427
Å
晶胞参数 b
6.0427
Å
晶胞参数 c
6.9872
Å
α 角
98.35
°
β 角
98.35
°
γ 角
119.92
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2Y2PuO6
Rb
2.00 · 18.2%
Y
2.00 · 18.2%
Pu
1.00 · 9.1%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0165
eV/atom
形成能
-3.1741
eV/atom
校正后总能量
-93.8574
eV
原始总能量
-89.6436
eV

电子结构

间接带隙
0.3911
eV
直接带隙
0.4039
eV
费米能级态密度
1.1019
总磁矩
4.0000
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Rb2PuO3 Y2O3

计算时间

2022-06-24 19:02:19.642857

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: agm004580862).

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 agm004580862
data_agm004580862
_cell_length_a     6.04273
_cell_length_b     6.04273
_cell_length_c     6.98721
_cell_angle_alpha  98.34872
_cell_angle_beta   98.34872
_cell_angle_gamma  119.92171
_cell_volume       211.62162
_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 0.83175 0.16825 0.00000 1.00000
  Rb2 Rb 0.16825 0.83175 0.00000 1.00000
  Y1 Y 0.33418 0.66582 0.50000 1.00000
  Y2 Y 0.66582 0.33418 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  O1 O 0.73611 0.73611 0.66425 1.00000
  O2 O 0.04956 0.38117 0.66526 1.00000
  O3 O 0.26389 0.26389 0.33575 1.00000
  O4 O 0.38117 0.04956 0.66526 1.00000
  O5 O 0.95044 0.61883 0.33474 1.00000
  O6 O 0.61883 0.95044 0.33474 1.00000
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