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Rb2HCl6O

Alexandria ALEX

Alex-ID: agm004482736 · 空间群: I4/mmm (#139)

基础信息

化学式
Rb2HCl6O
Alex-ID
agm004482736
元素数
4
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
246.52
ų
晶胞参数 a
7.3632
Å
晶胞参数 b
7.3632
Å
晶胞参数 c
6.9125
Å
α 角
57.82
°
β 角
57.82
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2HCl6O
H
1.00 · 10.0%
O
1.00 · 10.0%
Rb
2.00 · 20.0%
Cl
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.3842
eV/atom
形成能
-1.0249
eV/atom
校正后总能量
-27.9048
eV
原始总能量
-27.2025
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
7.1570
总磁矩
1.0000
μB

其他信息

原型 ID

ABC2D6_376_spg139

分解产物

Cl2O RbCl3 RbClO4 H2O

计算时间

2017-08-31 05:24:22

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: agm004482736).

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 agm004482736
data_agm004482736
_cell_length_a     7.36324
_cell_length_b     7.36324
_cell_length_c     6.91254
_cell_angle_alpha  57.81869
_cell_angle_beta   57.81869
_cell_angle_gamma  90.00000
_cell_volume       246.52217
_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
  H1 H 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.33038 0.33038 0.33925 1.00000
  Cl2 Cl 0.66962 0.66962 0.66075 1.00000
  Cl3 Cl 0.20550 0.20550 0.00000 1.00000
  Cl4 Cl 0.79450 0.79450 0.00000 1.00000
  Cl5 Cl 0.79450 0.20550 0.00000 1.00000
  Cl6 Cl 0.20550 0.79450 0.00000 1.00000
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