Cs2RbUBr6

Alexandria ALEX

Alex-ID: agm016718331 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Cs2RbUBr6

Alex-ID

agm016718331

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

906.55

Å³

晶胞参数 a

8.4324

晶胞参数 b

8.8865

晶胞参数 c

14.7103

α 角

90.00

β 角

124.67

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs2RbUBr6

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.6218

eV/atom

校正后总能量

-80.4481

原始总能量

-80.4481

电子结构

间接带隙

0.6102

直接带隙

0.6179

费米能级态密度

-0.5357

总磁矩

6.0000

μB

其他信息

原型 ID

ABC2D6_3_spg59

分解产物

Cs2RbUBr6

计算时间

2024-12-20 10:54:24

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: agm016718331).

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 agm016718331
data_agm016718331
_cell_length_a     8.43235
_cell_length_b     8.88652
_cell_length_c     14.71031
_cell_angle_alpha  90.00000
_cell_angle_beta   124.67314
_cell_angle_gamma  90.00000
_cell_volume       906.54831
_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
  Cs1 Cs 0.22555 0.06732 0.74838 1.00000
  Cs2 Cs 0.22555 0.43268 0.24838 1.00000
  Cs3 Cs 0.77445 0.93268 0.25162 1.00000
  Cs4 Cs 0.77445 0.56732 0.75162 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.17216 0.31830 0.95227 1.00000
  Br2 Br 0.17216 0.18170 0.45227 1.00000
  Br3 Br 0.82784 0.68170 0.04773 1.00000
  Br4 Br 0.82784 0.81830 0.54773 1.00000
  Br5 Br 0.73361 0.27335 0.55819 1.00000
  Br6 Br 0.73361 0.22665 0.05819 1.00000
  Br7 Br 0.26639 0.72665 0.44181 1.00000
  Br8 Br 0.26639 0.77335 0.94181 1.00000
  Br9 Br 0.37344 0.46350 0.77087 1.00000
  Br10 Br 0.37344 0.03650 0.27087 1.00000
  Br11 Br 0.62656 0.53650 0.22913 1.00000
  Br12 Br 0.62656 0.96350 0.72913 1.00000

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