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Cs5Rb5Ag2

Alexandria ALEX

Alex-ID: agm005661682 · 空间群: C2/m (#12)

基础信息

化学式
Cs5Rb5Ag2
Alex-ID
agm005661682
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
1,009.73
ų
晶胞参数 a
5.2846
Å
晶胞参数 b
9.0235
Å
晶胞参数 c
22.5913
Å
α 角
100.89
°
β 角
90.00
°
γ 角
107.03
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5Rb5Ag2
Cs
5.00 · 41.7%
Rb
5.00 · 41.7%
Ag
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0339
eV/atom
形成能
0.0339
eV/atom
校正后总能量
-14.4151
eV
原始总能量
-14.4151
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0292
eV
费米能级态密度
11.8215
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_165_spg12

分解产物

Cs Rb Ag

计算时间

2023-06-19 08:20:35.099829

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: agm005661682).

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 agm005661682
data_agm005661682
_cell_length_a     5.28460
_cell_length_b     9.02345
_cell_length_c     22.59132
_cell_angle_alpha  100.89397
_cell_angle_beta   89.99998
_cell_angle_gamma  107.02723
_cell_volume       1009.73195
_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 0.89438 0.78876 0.30483 1.00000
  Cs2 Cs 0.40170 0.80340 0.79836 1.00000
  Cs3 Cs 0.59830 0.19660 0.20164 1.00000
  Cs4 Cs 0.10562 0.21124 0.69517 1.00000
  Cs5 Cs 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.30331 0.60662 0.09711 1.00000
  Rb3 Rb 0.19476 0.38951 0.40786 1.00000
  Rb4 Rb 0.80524 0.61049 0.59214 1.00000
  Rb5 Rb 0.69669 0.39338 0.90289 1.00000
  Ag1 Ag 0.05611 0.11223 0.84720 1.00000
  Ag2 Ag 0.94389 0.88777 0.15280 1.00000
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