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RbH12O7

Alexandria ALEX

Alex-ID: agm005809979 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
RbH12O7
Alex-ID
agm005809979
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
180.73
ų
晶胞参数 a
7.0524
Å
晶胞参数 b
7.0524
Å
晶胞参数 c
7.0524
Å
α 角
48.55
°
β 角
48.55
°
γ 角
48.55
°

组成

元素组成（原子分数）
组成信息
化学式
RbH12O7
Rb
1.00 · 5.0%
H
12.00 · 60.0%
O
7.00 · 35.0%

能量与稳定性

凸包上方能量
0.7195
eV/atom
形成能
-0.6931
eV/atom
校正后总能量
-88.4141
eV
原始总能量
-83.4981
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
5.0825
总磁矩
1.0197
μB

其他信息

原型 ID

AB7C12_64_spg148

分解产物

H2O RbH3O2 RbO4

计算时间

2023-07-09 20:33:43.277077

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: agm005809979).

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 agm005809979
data_agm005809979
_cell_length_a     7.05236
_cell_length_b     7.05235
_cell_length_c     7.05239
_cell_angle_alpha  48.54589
_cell_angle_beta   48.54626
_cell_angle_gamma  48.54680
_cell_volume       180.72724
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.79318 0.25420 0.51843 1.00000
  H2 H 0.48156 0.20683 0.74579 1.00000
  H3 H 0.00910 0.47047 0.46422 1.00000
  H4 H 0.53578 0.99090 0.52953 1.00000
  H5 H 0.74579 0.48156 0.20683 1.00000
  H6 H 0.52953 0.53578 0.99090 1.00000
  H7 H 0.47047 0.46422 0.00910 1.00000
  H8 H 0.25421 0.51844 0.79317 1.00000
  H9 H 0.46422 0.00910 0.47047 1.00000
  H10 H 0.99090 0.52953 0.53578 1.00000
  H11 H 0.51844 0.79316 0.25421 1.00000
  H12 H 0.20683 0.74579 0.48156 1.00000
  O1 O 0.53274 0.98219 0.08861 1.00000
  O2 O 0.91139 0.46726 0.01781 1.00000
  O3 O 0.01781 0.91139 0.46726 1.00000
  O4 O 0.50000 0.50001 0.50000 1.00000
  O5 O 0.98219 0.08861 0.53274 1.00000
  O6 O 0.08861 0.53274 0.98219 1.00000
  O7 O 0.46726 0.01781 0.91139 1.00000
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