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Rb2H2Rh(SeO5)2

Alexandria ALEX

Alex-ID: agm006290692 · 空间群: P-1 (#2)

基础信息

化学式
Rb2H2Rh(SeO5)2
Alex-ID
agm006290692
元素数
5
位点数
17
空间群
P-1 (#2)
晶系
triclinic
体积
295.20
ų
晶胞参数 a
5.2563
Å
晶胞参数 b
7.3764
Å
晶胞参数 c
8.1351
Å
α 角
104.37
°
β 角
92.86
°
γ 角
103.47
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2H2Rh(SeO5)2
Rb
2.00 · 11.8%
H
2.00 · 11.8%
Rh
1.00 · 5.9%
Se
2.00 · 11.8%
O
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.0472
eV/atom
形成能
-1.4279
eV/atom
校正后总能量
-96.6035
eV
原始总能量
-89.5806
eV

电子结构

间接带隙
0.7775
eV
直接带隙
0.8137
eV
费米能级态密度
-0.2360
总磁矩
0.9717
μB

其他信息

原型 ID

AB2C2D2E10_2_spg2

分解产物

RbHSeO4 RhO2

计算时间

2025-02-02 04:19:20

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: agm006290692).

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 agm006290692
data_agm006290692
_cell_length_a     5.25627
_cell_length_b     7.37644
_cell_length_c     8.13509
_cell_angle_alpha  104.37460
_cell_angle_beta   92.85515
_cell_angle_gamma  103.46520
_cell_volume       295.19920
_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 0.27191 0.67346 0.29204 1.00000
  Rb2 Rb 0.72809 0.32654 0.70796 1.00000
  H1 H 0.82774 0.96801 0.26812 1.00000
  H2 H 0.17226 0.03199 0.73188 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.58779 0.23927 0.21669 1.00000
  Se2 Se 0.41221 0.76073 0.78331 1.00000
  O1 O 0.94438 0.89881 0.19983 1.00000
  O2 O 0.05562 0.10119 0.80017 1.00000
  O3 O 0.73735 0.17337 0.03503 1.00000
  O4 O 0.26265 0.82663 0.96497 1.00000
  O5 O 0.27975 0.53220 0.68140 1.00000
  O6 O 0.72025 0.46780 0.31860 1.00000
  O7 O 0.27370 0.23895 0.14341 1.00000
  O8 O 0.72630 0.76105 0.85659 1.00000
  O9 O 0.59019 0.09179 0.34101 1.00000
  O10 O 0.40981 0.90821 0.65899 1.00000
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