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Cs8Rb3Au4

Alexandria ALEX

Alex-ID: agm005704223 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Cs8Rb3Au4
Alex-ID
agm005704223
元素数
3
位点数
30
空间群
Fm-3m (#225)
晶系
cubic
体积
1,716.11
ų
晶胞参数 a
13.4386
Å
晶胞参数 b
13.4386
Å
晶胞参数 c
13.4386
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs8Rb3Au4
Cs
16.00 · 53.3%
Rb
6.00 · 20.0%
Au
8.00 · 26.7%

能量与稳定性

凸包上方能量
0.0821
eV/atom
形成能
-0.1089
eV/atom
校正后总能量
-48.9928
eV
原始总能量
-48.9927
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
19.9754
总磁矩
0.0133
μB

其他信息

原型 ID

A3B4C8_23_spg225

分解产物

Cs2Au Rb

计算时间

2023-06-29 19:09:18.524177

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: agm005704223).

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 agm005704223
data_agm005704223
_cell_length_a     13.43857
_cell_length_b     13.43857
_cell_length_c     13.43857
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1716.10723
_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 0.65163 0.11612 0.11612 1.00000
  Cs2 Cs 0.34837 0.88388 0.88388 1.00000
  Cs3 Cs 0.11612 0.11612 0.65163 1.00000
  Cs4 Cs 0.11612 0.11612 0.11612 1.00000
  Cs5 Cs 0.88388 0.88388 0.34837 1.00000
  Cs6 Cs 0.88388 0.88388 0.88388 1.00000
  Cs7 Cs 0.11612 0.65163 0.11612 1.00000
  Cs8 Cs 0.88388 0.34837 0.88388 1.00000
  Cs9 Cs 0.97617 0.34128 0.34128 1.00000
  Cs10 Cs 0.02383 0.65872 0.65872 1.00000
  Cs11 Cs 0.34128 0.34128 0.97617 1.00000
  Cs12 Cs 0.34128 0.34128 0.34128 1.00000
  Cs13 Cs 0.65872 0.65872 0.02383 1.00000
  Cs14 Cs 0.65872 0.65872 0.65872 1.00000
  Cs15 Cs 0.34128 0.97617 0.34128 1.00000
  Cs16 Cs 0.65872 0.02383 0.65872 1.00000
  Rb1 Rb 0.68458 0.68458 0.31542 1.00000
  Rb2 Rb 0.31542 0.31542 0.68458 1.00000
  Rb3 Rb 0.68458 0.31542 0.31542 1.00000
  Rb4 Rb 0.31542 0.68458 0.68458 1.00000
  Rb5 Rb 0.68458 0.31542 0.68458 1.00000
  Rb6 Rb 0.31542 0.68458 0.31542 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.00000 0.50000 0.50000 1.00000
  Au6 Au 0.50000 0.00000 0.50000 1.00000
  Au7 Au 0.00000 0.50000 0.00000 1.00000
  Au8 Au 0.50000 0.50000 0.50000 1.00000
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