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Cs8Rb

Alexandria ALEX

Alex-ID: agm007909554 · 空间群: I4/mmm (#139)

基础信息

化学式
Cs8Rb
Alex-ID
agm007909554
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
997.31
ų
晶胞参数 a
13.0818
Å
晶胞参数 b
13.0818
Å
晶胞参数 c
13.0818
Å
α 角
93.19
°
β 角
93.19
°
γ 角
152.72
°

组成

元素组成(原子分数)
组成信息
化学式
Cs8Rb
Cs
8.00 · 88.9%
Rb
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0028
eV/atom
形成能
0.0028
eV/atom
校正后总能量
-7.7935
eV
原始总能量
-7.7935
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.8664
总磁矩
0.0000
μB

其他信息

原型 ID

AB8_23_spg71

分解产物

Rb Cs

计算时间

2024-04-10 13:56:12.372777

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: agm007909554).

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 agm007909554
data_agm007909554
_cell_length_a     13.08184
_cell_length_b     13.08184
_cell_length_c     13.08184
_cell_angle_alpha  93.18894
_cell_angle_beta   93.18894
_cell_angle_gamma  152.71564
_cell_volume       997.30711
_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 0.33733 0.33733 0.67465 1.00000
  Cs2 Cs 0.66267 0.66267 0.32535 1.00000
  Cs3 Cs 0.00000 0.66696 0.66696 1.00000
  Cs4 Cs 0.66267 0.33733 0.00000 1.00000
  Cs5 Cs 0.33304 0.00000 0.33304 1.00000
  Cs6 Cs 0.33733 0.66267 0.00000 1.00000
  Cs7 Cs 0.00000 0.33304 0.33304 1.00000
  Cs8 Cs 0.66696 0.00000 0.66696 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
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