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Rb12SeO6

Alexandria ALEX

Alex-ID: agm006104516 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Rb12SeO6
Alex-ID
agm006104516
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
603.74
ų
Cell a
11.3574
Å
Cell b
8.7014
Å
Cell c
8.7014
Å
α angle
77.52
°
β angle
64.21
°
γ angle
115.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb12SeO6
Rb
12.00 · 63.2%
Se
1.00 · 5.3%
O
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-1.1122
eV/atom
Corrected total energy
-65.9824
eV
Raw total energy
-61.7687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
30.8882
Total magnetisation
2.1200
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Rb2O Rb2Se Rb2SeO3

Computed at

2023-08-26 06:35:25.571655

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: agm006104516).

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 agm006104516
data_agm006104516
_cell_length_a     11.35738
_cell_length_b     8.70140
_cell_length_c     8.70140
_cell_angle_alpha  77.52225
_cell_angle_beta   64.20971
_cell_angle_gamma  115.79025
_cell_volume       603.74172
_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 0.44334 0.85167 0.37373 1.00000
  Rb2 Rb 0.59167 0.77460 0.85167 1.00000
  Rb3 Rb 0.81707 0.37373 0.77460 1.00000
  Rb4 Rb 0.55666 0.14833 0.62627 1.00000
  Rb5 Rb 0.40833 0.22540 0.14833 1.00000
  Rb6 Rb 0.18293 0.62627 0.22540 1.00000
  Rb7 Rb 0.35172 0.44302 0.75593 1.00000
  Rb8 Rb 0.89235 0.24407 0.19895 1.00000
  Rb9 Rb 0.09130 0.19895 0.55698 1.00000
  Rb10 Rb 0.64828 0.55698 0.24407 1.00000
  Rb11 Rb 0.10765 0.75593 0.80105 1.00000
  Rb12 Rb 0.90870 0.80105 0.44302 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.39493 0.54640 0.26674 1.00000
  O2 O 0.15147 0.81315 0.45360 1.00000
  O3 O 0.33832 0.73326 0.81315 1.00000
  O4 O 0.60507 0.45360 0.73326 1.00000
  O5 O 0.84853 0.18685 0.54640 1.00000
  O6 O 0.66168 0.26674 0.18685 1.00000
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