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Rb8Au6O

Alexandria ALEX

Alex-ID: agm005995548 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Rb8Au6O
Alex-ID
agm005995548
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
607.31
ų
晶胞参数 a
8.7746
Å
晶胞参数 b
8.7746
Å
晶胞参数 c
8.7746
Å
α 角
73.71
°
β 角
73.71
°
γ 角
73.71
°

组成

元素组成（原子分数）
组成信息
化学式
Rb8Au6O
Rb
8.00 · 53.3%
Au
6.00 · 40.0%
O
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0217
eV/atom
形成能
-0.4605
eV/atom
校正后总能量
-39.2708
eV
原始总能量
-38.5685
eV

电子结构

间接带隙
0.8831
eV
直接带隙
0.8831
eV
费米能级态密度
-0.2005
总磁矩
0.1404
μB

其他信息

原型 ID

AB6C8_96_spg148

分解产物

Rb6Au4O RbAu

计算时间

2023-08-31 10:39:02.343389

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: agm005995548).

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 agm005995548
data_agm005995548
_cell_length_a     8.77459
_cell_length_b     8.77459
_cell_length_c     8.77458
_cell_angle_alpha  73.71018
_cell_angle_beta   73.71018
_cell_angle_gamma  73.71018
_cell_volume       607.31402
_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
  Rb1 Rb 0.13918 0.70017 0.90963 1.00000
  Rb2 Rb 0.09037 0.86082 0.29983 1.00000
  Rb3 Rb 0.29983 0.09037 0.86082 1.00000
  Rb4 Rb 0.64079 0.64079 0.64079 1.00000
  Rb5 Rb 0.35921 0.35921 0.35921 1.00000
  Rb6 Rb 0.70017 0.90963 0.13918 1.00000
  Rb7 Rb 0.90963 0.13918 0.70017 1.00000
  Rb8 Rb 0.86082 0.29983 0.09037 1.00000
  Au1 Au 0.04433 0.49252 0.66007 1.00000
  Au2 Au 0.33993 0.95567 0.50748 1.00000
  Au3 Au 0.50748 0.33993 0.95567 1.00000
  Au4 Au 0.49252 0.66007 0.04433 1.00000
  Au5 Au 0.66007 0.04433 0.49252 1.00000
  Au6 Au 0.95567 0.50748 0.33993 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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