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Cs5Rb11

Alexandria ALEX

Alex-ID: agm008564004 · 空间群: I4/mmm (#139)

基础信息

化学式
Cs5Rb11
Alex-ID
agm008564004
元素数
2
位点数
16
空间群
I4/mmm (#139)
晶系
tetragonal
体积
1,542.08
ų
晶胞参数 a
11.0836
Å
晶胞参数 b
11.0341
Å
晶胞参数 c
14.8411
Å
α 角
111.88
°
β 角
111.86
°
γ 角
90.12
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5Rb11
Cs
5.00 · 31.3%
Rb
11.00 · 68.8%

能量与稳定性

凸包上方能量
0.0036
eV/atom
形成能
0.0036
eV/atom
校正后总能量
-14.8674
eV
原始总能量
-14.8674
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
14.3364
总磁矩
0.0000
μB

其他信息

原型 ID

A5B11_111_spg139

分解产物

Rb Cs

计算时间

2025-01-19 05:30:57

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: agm008564004).

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 agm008564004
data_agm008564004
_cell_length_a     11.08361
_cell_length_b     11.03408
_cell_length_c     14.84108
_cell_angle_alpha  111.87958
_cell_angle_beta   111.86429
_cell_angle_gamma  90.11950
_cell_volume       1542.08331
_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 0.24563 0.24565 0.49131 1.00000
  Cs2 Cs 0.75437 0.75435 0.50869 1.00000
  Cs3 Cs 0.24973 0.75037 0.50006 1.00000
  Cs4 Cs 0.75027 0.24963 0.49994 1.00000
  Cs5 Cs 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.37451 0.37459 0.23757 1.00000
  Rb2 Rb 0.86313 0.86303 0.23802 1.00000
  Rb3 Rb 0.13674 0.62547 0.76230 1.00000
  Rb4 Rb 0.62553 0.13683 0.76226 1.00000
  Rb5 Rb 0.62549 0.62541 0.76243 1.00000
  Rb6 Rb 0.13687 0.13697 0.76198 1.00000
  Rb7 Rb 0.86326 0.37453 0.23770 1.00000
  Rb8 Rb 0.37447 0.86317 0.23774 1.00000
  Rb9 Rb 0.50000 0.50000 0.00000 1.00000
  Rb10 Rb 0.00000 0.50000 0.00000 1.00000
  Rb11 Rb 0.50000 0.00000 0.00000 1.00000
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