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Rb5AgO

Alexandria ALEX

Alex-ID: agm005752599 · 空间群: C2/c (#15)

基础信息

化学式
Rb5AgO
Alex-ID
agm005752599
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
736.49
ų
晶胞参数 a
8.6611
Å
晶胞参数 b
8.6611
Å
晶胞参数 c
11.8473
Å
α 角
93.94
°
β 角
113.57
°
γ 角
111.04
°

组成

元素组成(原子分数)
组成信息
化学式
Rb5AgO
Rb
10.00 · 71.4%
Ag
2.00 · 14.3%
O
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0489
eV/atom
形成能
-0.4763
eV/atom
校正后总能量
-31.9628
eV
原始总能量
-30.5582
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0507
eV
费米能级态密度
6.4117
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_429_spg15

分解产物

Rb9O2 Rb Ag

计算时间

2023-07-17 15:48:36.199454

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: agm005752599).

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 agm005752599
data_agm005752599
_cell_length_a     8.66105
_cell_length_b     8.66105
_cell_length_c     11.84730
_cell_angle_alpha  93.94168
_cell_angle_beta   113.57216
_cell_angle_gamma  111.03566
_cell_volume       736.49017
_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 0.87270 0.19032 0.11221 1.00000
  Rb2 Rb 0.17561 0.74218 0.47161 1.00000
  Rb3 Rb 0.42190 0.23951 0.61221 1.00000
  Rb4 Rb 0.30760 0.05760 0.25000 1.00000
  Rb5 Rb 0.77058 0.70400 0.02839 1.00000
  Rb6 Rb 0.22942 0.29600 0.97161 1.00000
  Rb7 Rb 0.69240 0.94240 0.75000 1.00000
  Rb8 Rb 0.57810 0.76049 0.38779 1.00000
  Rb9 Rb 0.82439 0.25782 0.52839 1.00000
  Rb10 Rb 0.12730 0.80968 0.88779 1.00000
  Ag1 Ag 0.68491 0.43491 0.25000 1.00000
  Ag2 Ag 0.31509 0.56509 0.75000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
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