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Rb3SO6

Alexandria ALEX

Alex-ID: agm003579355 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Rb3SO6
Alex-ID
agm003579355
Elements
3
Sites
20
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
349.75
ų
Cell a
6.2766
Å
Cell b
6.2767
Å
Cell c
8.8777
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3SO6
Rb
6.00 · 30.0%
S
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4591
eV/atom
Formation energy
-1.5782
eV/atom
Corrected total energy
-105.1220
eV
Raw total energy
-95.3676
eV

Electronic Structure

Indirect band gap
0.8100
eV
Direct band gap
0.8124
eV
DOS at Fermi level
-0.5704
Total magnetisation
5.9818
μB

Additional Information

Prototype ID

AB3C6_546_spg225

Decomposition

Rb2O3 Rb2SO4 RbO4

Computed at

2022-03-31 21:38:39.192061

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: agm003579355).

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 agm003579355
data_agm003579355
_cell_length_a     6.27658
_cell_length_b     6.27673
_cell_length_c     8.87773
_cell_angle_alpha  90.00002
_cell_angle_beta   90.00100
_cell_angle_gamma  89.99999
_cell_volume       349.75051
_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 0.50002 0.99986 0.75001 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.49998 0.00014 0.24999 1.00000
  Rb4 Rb 0.00002 0.50014 0.25001 1.00000
  Rb5 Rb 0.00000 0.00000 0.50000 1.00000
  Rb6 Rb 0.99998 0.49986 0.74999 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  O1 O 0.81547 0.18434 0.99987 1.00000
  O2 O 0.68436 0.31548 0.49978 1.00000
  O3 O 0.49991 0.50035 0.31559 1.00000
  O4 O 0.50009 0.49965 0.68441 1.00000
  O5 O 0.31564 0.68452 0.50022 1.00000
  O6 O 0.18453 0.81566 0.00013 1.00000
  O7 O 0.31547 0.31566 0.49987 1.00000
  O8 O 0.18436 0.18452 0.99978 1.00000
  O9 O 0.99991 0.99965 0.81559 1.00000
  O10 O 0.00009 0.00035 0.18441 1.00000
  O11 O 0.81564 0.81548 0.00022 1.00000
  O12 O 0.68453 0.68434 0.50013 1.00000
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