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Rb(H3O2)2

Alexandria ALEX

Alex-ID: agm003661342 · 空间群: I-42m (#121)

基础信息

化学式
Rb(H3O2)2
Alex-ID
agm003661342
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
102.43
ų
晶胞参数 a
5.2694
Å
晶胞参数 b
5.2694
Å
晶胞参数 c
5.2694
Å
α 角
88.88
°
β 角
120.65
°
γ 角
120.65
°

组成

元素组成(原子分数)
组成信息
化学式
Rb(H3O2)2
Rb
1.00 · 9.1%
H
6.00 · 54.5%
O
4.00 · 36.4%

能量与稳定性

凸包上方能量
1.0565
eV/atom
形成能
-0.3807
eV/atom
校正后总能量
-44.4268
eV
原始总能量
-41.6177
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
3.8786
总磁矩
1.0045
μB

其他信息

原型 ID

AB4C6_183_spg121

分解产物

H2O RbH3O2 RbO4

计算时间

2022-04-26 12:13:22.697162

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: agm003661342).

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 agm003661342
data_agm003661342
_cell_length_a     5.26939
_cell_length_b     5.26939
_cell_length_c     5.26939
_cell_angle_alpha  88.88468
_cell_angle_beta   120.64600
_cell_angle_gamma  120.64600
_cell_volume       102.42737
_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 1.00000 0.98763 0.53052 1.00000
  H2 H 1.00000 0.53052 0.98763 1.00000
  H3 H 0.54289 0.01237 0.01237 1.00000
  H4 H 0.50000 0.00000 0.50000 1.00000
  H5 H 0.45711 0.46948 0.46948 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.17399 0.55456 1.00000
  O2 O 0.61943 0.44544 0.44544 1.00000
  O3 O 0.00000 0.55456 0.17399 1.00000
  O4 O 0.38057 0.82601 0.82601 1.00000
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