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Cs5Rb2Au4

Alexandria ALEX

Alex-ID: agm005654635 · 空间群: C2/m (#12)

基础信息

化学式
Cs5Rb2Au4
Alex-ID
agm005654635
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
679.48
ų
晶胞参数 a
5.3839
Å
晶胞参数 b
12.7910
Å
晶胞参数 c
10.8664
Å
α 角
109.75
°
β 角
104.34
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5Rb2Au4
Cs
5.00 · 45.5%
Rb
2.00 · 18.2%
Au
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0515
eV/atom
形成能
-0.2021
eV/atom
校正后总能量
-21.5498
eV
原始总能量
-21.5498
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
11.4068
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_752_spg12

分解产物

Cs5Au4 Rb

计算时间

2023-06-22 13:01:56.208800

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: agm005654635).

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 agm005654635
data_agm005654635
_cell_length_a     5.38386
_cell_length_b     12.79103
_cell_length_c     10.86641
_cell_angle_alpha  109.74658
_cell_angle_beta   104.34317
_cell_angle_gamma  90.00001
_cell_volume       679.47812
_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 0.80951 0.20167 0.61902 1.00000
  Cs2 Cs 0.19049 0.79833 0.38098 1.00000
  Cs3 Cs 0.83770 0.62056 0.67540 1.00000
  Cs4 Cs 0.50000 0.00000 0.00000 1.00000
  Cs5 Cs 0.16230 0.37944 0.32460 1.00000
  Rb1 Rb 0.51062 0.65402 0.02123 1.00000
  Rb2 Rb 0.48938 0.34598 0.97877 1.00000
  Au1 Au 0.34634 0.42776 0.69267 1.00000
  Au2 Au 0.98421 0.18348 0.96842 1.00000
  Au3 Au 0.65366 0.57224 0.30733 1.00000
  Au4 Au 0.01579 0.81652 0.03158 1.00000
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