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Rb12Au3O5

Alexandria ALEX

Alex-ID: agm001251069 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Rb12Au3O5
Alex-ID
agm001251069
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,981.59
ų
晶胞参数 a
15.7045
Å
晶胞参数 b
15.7045
Å
晶胞参数 c
15.7045
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Rb12Au3O5
Au
12.00 · 15.0%
O
20.00 · 25.0%
Rb
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.0771
eV/atom
形成能
-0.8874
eV/atom
校正后总能量
-255.9301
eV
原始总能量
-241.8843
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
58.6948
总磁矩
4.4661
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Rb8Au2O3 Rb3O Rb3AuO2

计算时间

2021-07-07 00:38:28.971266

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: agm001251069).

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 agm001251069
data_agm001251069
_cell_length_a     15.70446
_cell_length_b     15.70446
_cell_length_c     15.70446
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2981.58591
_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
  Au1 Au 0.75000 0.37500 0.12500 1.00000
  Au2 Au 0.87500 0.75000 0.12500 1.00000
  Au3 Au 0.37500 0.75000 0.62500 1.00000
  Au4 Au 0.25000 0.12500 0.37500 1.00000
  Au5 Au 0.87500 0.12500 0.25000 1.00000
  Au6 Au 0.37500 0.62500 0.25000 1.00000
  Au7 Au 0.62500 0.37500 0.75000 1.00000
  Au8 Au 0.12500 0.87500 0.75000 1.00000
  Au9 Au 0.75000 0.87500 0.62500 1.00000
  Au10 Au 0.62500 0.25000 0.37500 1.00000
  Au11 Au 0.12500 0.25000 0.87500 1.00000
  Au12 Au 0.25000 0.62500 0.87500 1.00000
  O1 O 0.12500 0.37500 0.25000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.00000 1.00000
  O4 O 0.37500 0.25000 0.12500 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.50000 0.50000 0.00000 1.00000
  O7 O 0.12500 0.75000 0.37500 1.00000
  O8 O 0.75000 0.12500 0.87500 1.00000
  O9 O 0.75000 0.62500 0.37500 1.00000
  O10 O 0.37500 0.12500 0.75000 1.00000
  O11 O 0.62500 0.87500 0.25000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.00000 0.00000 0.50000 1.00000
  O15 O 0.25000 0.37500 0.62500 1.00000
  O16 O 0.25000 0.87500 0.12500 1.00000
  O17 O 0.00000 0.50000 0.50000 1.00000
  O18 O 0.87500 0.25000 0.62500 1.00000
  O19 O 0.62500 0.75000 0.87500 1.00000
  O20 O 0.87500 0.62500 0.75000 1.00000
  Rb1 Rb 0.69496 0.11270 0.01402 1.00000
  Rb2 Rb 0.31906 0.51402 0.40131 1.00000
  Rb3 Rb 0.98598 0.38730 0.30504 1.00000
  Rb4 Rb 0.51402 0.19496 0.11270 1.00000
  Rb5 Rb 0.58225 0.69496 0.68094 1.00000
  Rb6 Rb 0.98598 0.59869 0.18094 1.00000
  Rb7 Rb 0.31906 0.80504 0.41775 1.00000
  Rb8 Rb 0.09869 0.91775 0.11270 1.00000
  Rb9 Rb 0.59869 0.98598 0.68094 1.00000
  Rb10 Rb 0.69496 0.58225 0.18094 1.00000
  Rb11 Rb 0.80504 0.48598 0.38730 1.00000
  Rb12 Rb 0.81906 0.90131 0.01402 1.00000
  Rb13 Rb 0.11270 0.69496 0.51402 1.00000
  Rb14 Rb 0.38730 0.40131 0.08225 1.00000
  Rb15 Rb 0.08225 0.90131 0.38730 1.00000
  Rb16 Rb 0.41775 0.11270 0.59869 1.00000
  Rb17 Rb 0.08225 0.18094 0.19496 1.00000
  Rb18 Rb 0.48598 0.68094 0.09869 1.00000
  Rb19 Rb 0.81906 0.91775 0.30504 1.00000
  Rb20 Rb 0.11270 0.41775 0.09869 1.00000
  Rb21 Rb 0.38730 0.98598 0.80504 1.00000
  Rb22 Rb 0.59869 0.61270 0.41775 1.00000
  Rb23 Rb 0.90131 0.81906 0.51402 1.00000
  Rb24 Rb 0.80504 0.31906 0.91775 1.00000
  Rb25 Rb 0.40131 0.38730 0.58225 1.00000
  Rb26 Rb 0.09869 0.18094 0.48598 1.00000
  Rb27 Rb 0.19496 0.68094 0.08225 1.00000
  Rb28 Rb 0.18094 0.08225 0.69496 1.00000
  Rb29 Rb 0.61270 0.01402 0.19496 1.00000
  Rb30 Rb 0.88730 0.58225 0.90131 1.00000
  Rb31 Rb 0.51402 0.31906 0.90131 1.00000
  Rb32 Rb 0.58225 0.88730 0.40131 1.00000
  Rb33 Rb 0.91775 0.81906 0.80504 1.00000
  Rb34 Rb 0.91775 0.09869 0.61270 1.00000
  Rb35 Rb 0.88730 0.30504 0.48598 1.00000
  Rb36 Rb 0.18094 0.09869 0.98598 1.00000
  Rb37 Rb 0.61270 0.59869 0.91775 1.00000
  Rb38 Rb 0.40131 0.01402 0.31906 1.00000
  Rb39 Rb 0.30504 0.41775 0.81906 1.00000
  Rb40 Rb 0.19496 0.51402 0.61270 1.00000
  Rb41 Rb 0.90131 0.08225 0.88730 1.00000
  Rb42 Rb 0.68094 0.19496 0.58225 1.00000
  Rb43 Rb 0.48598 0.80504 0.88730 1.00000
  Rb44 Rb 0.01402 0.40131 0.81906 1.00000
  Rb45 Rb 0.41775 0.30504 0.31906 1.00000
  Rb46 Rb 0.01402 0.61270 0.69496 1.00000
  Rb47 Rb 0.68094 0.48598 0.59869 1.00000
  Rb48 Rb 0.30504 0.88730 0.98598 1.00000
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