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Cs5Rb2Au3

Alexandria ALEX

Alex-ID: agm005608166 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Cs5Rb2Au3
Alex-ID
agm005608166
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
1,270.46
ų
晶胞参数 a
9.5434
Å
晶胞参数 b
12.5198
Å
晶胞参数 c
12.5198
Å
α 角
76.02
°
β 角
67.60
°
γ 角
67.60
°

组成

元素组成（原子分数）
组成信息
化学式
Cs5Rb2Au3
Cs
10.00 · 50.0%
Rb
4.00 · 20.0%
Au
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0625
eV/atom
形成能
-0.1499
eV/atom
校正后总能量
-35.0963
eV
原始总能量
-35.0963
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0304
eV
费米能级态密度
9.4098
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_67_spg72

分解产物

Cs5Au4 Cs2Au Rb

计算时间

2023-06-25 09:52:10.387547

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: agm005608166).

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 agm005608166
data_agm005608166
_cell_length_a     9.54340
_cell_length_b     12.51983
_cell_length_c     12.51983
_cell_angle_alpha  76.02395
_cell_angle_beta   67.59623
_cell_angle_gamma  67.59622
_cell_volume       1270.46246
_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 0.46103 0.21647 0.86148 1.00000
  Cs2 Cs 0.96103 0.86148 0.21647 1.00000
  Cs3 Cs 0.53897 0.78353 0.13852 1.00000
  Cs4 Cs 0.03897 0.13852 0.78353 1.00000
  Cs5 Cs 0.47334 0.77666 0.77666 1.00000
  Cs6 Cs 0.52666 0.22334 0.22334 1.00000
  Cs7 Cs 0.75000 0.50000 0.50000 1.00000
  Cs8 Cs 0.25000 0.50000 0.50000 1.00000
  Cs9 Cs 0.02666 0.22334 0.22334 1.00000
  Cs10 Cs 0.97334 0.77666 0.77666 1.00000
  Rb1 Rb 0.20531 0.53816 0.05122 1.00000
  Rb2 Rb 0.70531 0.05122 0.53816 1.00000
  Rb3 Rb 0.79469 0.46184 0.94878 1.00000
  Rb4 Rb 0.29469 0.94878 0.46184 1.00000
  Au1 Au 0.35832 0.53778 0.74558 1.00000
  Au2 Au 0.85832 0.74558 0.53778 1.00000
  Au3 Au 0.64168 0.46222 0.25442 1.00000
  Au4 Au 0.14168 0.25442 0.46222 1.00000
  Au5 Au 0.25000 0.00000 0.00000 1.00000
  Au6 Au 0.75000 0.00000 0.00000 1.00000
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