RbU2(SeCl)3

Alexandria ALEX

Alex-ID: agm071360005 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

RbU2(SeCl)3

Alex-ID

agm071360005

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

1,423.94

Å³

晶胞参数 a

11.2503

晶胞参数 b

11.2503

晶胞参数 c

11.2503

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

RbU2(SeCl)3

4.00 · 11.1%

8.00 · 22.2%

12.00 · 33.3%

能量与稳定性

凸包上方能量

0.1175

eV/atom

形成能

-1.5969

eV/atom

校正后总能量

-208.5958

原始总能量

-208.5958

电子结构

间接带隙

0.0428

直接带隙

0.0493

费米能级态密度

25.8271

总磁矩

16.0000

μB

其他信息

原型 ID

AB2C3D3_112_spg212

分解产物

Rb2UCl6 USe2

计算时间

2024-09-09 14:06:03.318474

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: agm071360005).

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 agm071360005
data_agm071360005
_cell_length_a     11.25030
_cell_length_b     11.25030
_cell_length_c     11.25030
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1423.94216
_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 0.12500 0.12500 0.12500 1.00000
  Rb2 Rb 0.37500 0.87500 0.62500 1.00000
  Rb3 Rb 0.87500 0.62500 0.37500 1.00000
  Rb4 Rb 0.62500 0.37500 0.87500 1.00000
  U1 U 0.41196 0.41196 0.41196 1.00000
  U2 U 0.08804 0.58804 0.91196 1.00000
  U3 U 0.58804 0.91196 0.08804 1.00000
  U4 U 0.91196 0.08804 0.58804 1.00000
  U5 U 0.66196 0.16196 0.33804 1.00000
  U6 U 0.83804 0.83804 0.83804 1.00000
  U7 U 0.16196 0.33804 0.66196 1.00000
  U8 U 0.33804 0.66196 0.16196 1.00000
  Se1 Se 0.12500 0.34615 0.90385 1.00000
  Se2 Se 0.37500 0.65385 0.40385 1.00000
  Se3 Se 0.87500 0.84615 0.59615 1.00000
  Se4 Se 0.62500 0.15385 0.09615 1.00000
  Se5 Se 0.90385 0.12500 0.34615 1.00000
  Se6 Se 0.40385 0.37500 0.65385 1.00000
  Se7 Se 0.59615 0.87500 0.84615 1.00000
  Se8 Se 0.09615 0.62500 0.15385 1.00000
  Se9 Se 0.34615 0.90385 0.12500 1.00000
  Se10 Se 0.65385 0.40385 0.37500 1.00000
  Se11 Se 0.84615 0.59615 0.87500 1.00000
  Se12 Se 0.15385 0.09615 0.62500 1.00000
  Cl1 Cl 0.12500 0.57869 0.67131 1.00000
  Cl2 Cl 0.37500 0.42131 0.17131 1.00000
  Cl3 Cl 0.87500 0.07869 0.82869 1.00000
  Cl4 Cl 0.62500 0.92131 0.32869 1.00000
  Cl5 Cl 0.67131 0.12500 0.57869 1.00000
  Cl6 Cl 0.17131 0.37500 0.42131 1.00000
  Cl7 Cl 0.82869 0.87500 0.07869 1.00000
  Cl8 Cl 0.32869 0.62500 0.92131 1.00000
  Cl9 Cl 0.57869 0.67131 0.12500 1.00000
  Cl10 Cl 0.42131 0.17131 0.37500 1.00000
  Cl11 Cl 0.07869 0.82869 0.87500 1.00000
  Cl12 Cl 0.92131 0.32869 0.62500 1.00000

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