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RbH3(SeO3)2

Alexandria ALEX

Alex-ID: agm007754137 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbH3(SeO3)2
Alex-ID
agm007754137
Elements
4
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
350.28
ų
Cell a
5.8095
Å
Cell b
6.7718
Å
Cell c
9.5032
Å
α angle
85.86
°
β angle
69.99
°
γ angle
87.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbH3(SeO3)2
Rb
2.00 · 8.3%
H
6.00 · 25.0%
Se
4.00 · 16.7%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-1.4359
eV/atom
Corrected total energy
-129.2950
eV
Raw total energy
-120.8675
eV

Electronic Structure

Indirect band gap
4.2179
eV
Direct band gap
4.2179
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_63_spg1

Decomposition

RbH3(SeO3)2

Computed at

2024-04-07 06:27:08

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: agm007754137).

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 agm007754137
data_agm007754137
_cell_length_a     5.80952
_cell_length_b     6.77179
_cell_length_c     9.50319
_cell_angle_alpha  85.86306
_cell_angle_beta   69.98808
_cell_angle_gamma  87.36147
_cell_volume       350.28409
_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 0.94598 0.24287 0.17342 1.00000
  Rb2 Rb 0.05986 0.74420 0.83001 1.00000
  H1 H 0.49930 0.00411 0.97205 1.00000
  H2 H 0.50121 0.51945 0.02330 1.00000
  H3 H 0.96620 0.52517 0.51769 1.00000
  H4 H 0.04233 0.00852 0.50306 1.00000
  H5 H 0.02844 0.29325 0.77062 1.00000
  H6 H 0.95875 0.70287 0.22711 1.00000
  Se1 Se 0.33440 0.25816 0.47715 1.00000
  Se2 Se 0.65836 0.76342 0.51251 1.00000
  Se3 Se 0.61534 0.26738 0.79179 1.00000
  Se4 Se 0.36378 0.75025 0.21411 1.00000
  O1 O 0.27589 0.34945 0.64916 1.00000
  O2 O 0.71184 0.64877 0.34933 1.00000
  O3 O 0.13430 0.38121 0.40506 1.00000
  O4 O 0.85413 0.61777 0.59655 1.00000
  O5 O 0.41006 0.40355 0.92028 1.00000
  O6 O 0.58073 0.59473 0.08526 1.00000
  O7 O 0.86900 0.26850 0.86182 1.00000
  O8 O 0.11967 0.73229 0.13755 1.00000
  O9 O 0.19108 0.01822 0.53779 1.00000
  O10 O 0.81428 0.97772 0.45633 1.00000
  O11 O 0.52045 0.01996 0.85878 1.00000
  O12 O 0.47000 0.97527 0.14058 1.00000
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