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Rb2In(SeO3)2

Alexandria ALEX

Alex-ID: agm004570525 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2In(SeO3)2
Alex-ID
agm004570525
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
261.96
ų
Cell a
6.1240
Å
Cell b
6.1240
Å
Cell c
8.8064
Å
α angle
69.65
°
β angle
69.65
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2In(SeO3)2
Rb
2.00 · 18.2%
In
1.00 · 9.1%
Se
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-1.5235
eV/atom
Corrected total energy
-58.1935
eV
Raw total energy
-53.9798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_448_spg166

Decomposition

RbIn(SeO3)2 Rb2SeO3 In2O3 Se

Computed at

2022-06-24 20:04:16.282999

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: agm004570525).

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 agm004570525
data_agm004570525
_cell_length_a     6.12402
_cell_length_b     6.12402
_cell_length_c     8.80638
_cell_angle_alpha  69.65307
_cell_angle_beta   69.65307
_cell_angle_gamma  60.00000
_cell_volume       261.95816
_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 0.72528 0.72528 0.82415 1.00000
  Rb2 Rb 0.27472 0.27472 0.17585 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.42106 0.42106 0.73683 1.00000
  Se2 Se 0.57894 0.57894 0.26317 1.00000
  O1 O 0.75803 0.75803 0.17625 1.00000
  O2 O 0.30770 0.75803 0.17625 1.00000
  O3 O 0.75803 0.30770 0.17625 1.00000
  O4 O 0.24197 0.69230 0.82375 1.00000
  O5 O 0.69230 0.24197 0.82375 1.00000
  O6 O 0.24197 0.24197 0.82375 1.00000
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