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Rb2H4Rh(SeO5)2

Alexandria ALEX

Alex-ID: agm006308565 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Rb2H4Rh(SeO5)2
Alex-ID
agm006308565
Elements
5
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
276.01
ų
Cell a
5.9086
Å
Cell b
6.8846
Å
Cell c
7.8652
Å
α angle
65.03
°
β angle
74.10
°
γ angle
76.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2H4Rh(SeO5)2
Rb
2.00 · 10.5%
H
4.00 · 21.1%
Rh
1.00 · 5.3%
Se
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-1.3901
eV/atom
Corrected total energy
-105.2205
eV
Raw total energy
-98.1976
eV

Electronic Structure

Indirect band gap
0.7158
eV
Direct band gap
0.9019
eV
DOS at Fermi level
-0.0852
Total magnetisation
0.9941
μB

Additional Information

Prototype ID

AB2C2D4E10_8_spg2

Decomposition

Rb3H(SeO4)2 RbH3(SeO3)2 RhO2 H2O

Computed at

2024-04-07 07:49:47

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006308565).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006308565
data_agm006308565
_cell_length_a     5.90860
_cell_length_b     6.88460
_cell_length_c     7.86523
_cell_angle_alpha  65.02818
_cell_angle_beta   74.10201
_cell_angle_gamma  76.01824
_cell_volume       276.01407
_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 0.29963 0.55067 0.75225 1.00000
  Rb2 Rb 0.70037 0.44933 0.24775 1.00000
  H1 H 0.85728 0.80105 0.37631 1.00000
  H2 H 0.14272 0.19895 0.62369 1.00000
  H3 H 0.13001 0.74863 0.30711 1.00000
  H4 H 0.86999 0.25137 0.69289 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.34341 0.08297 0.23444 1.00000
  Se2 Se 0.65659 0.91703 0.76556 1.00000
  O1 O 0.11676 0.18324 0.10453 1.00000
  O2 O 0.88324 0.81676 0.89547 1.00000
  O3 O 0.59880 0.16140 0.08477 1.00000
  O4 O 0.40120 0.83860 0.91523 1.00000
  O5 O 0.36151 0.81162 0.34137 1.00000
  O6 O 0.63849 0.18838 0.65863 1.00000
  O7 O 0.26886 0.20348 0.39047 1.00000
  O8 O 0.73114 0.79652 0.60953 1.00000
  O9 O 0.97225 0.75274 0.27746 1.00000
  O10 O 0.02775 0.24726 0.72254 1.00000
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