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Rb6SO2

Alexandria ALEX

Alex-ID: agm005758531 · Space group: C2/m (#12)

Basic Information

Formula
Rb6SO2
Alex-ID
agm005758531
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.90
ų
Cell a
5.5132
Å
Cell b
7.6754
Å
Cell c
9.2637
Å
α angle
72.49
°
β angle
72.69
°
γ angle
68.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6SO2
Rb
6.00 · 66.7%
S
1.00 · 11.1%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-1.1564
eV/atom
Corrected total energy
-30.2570
eV
Raw total energy
-28.1890
eV

Electronic Structure

Indirect band gap
0.3459
eV
Direct band gap
0.3705
eV
DOS at Fermi level
-0.0937
Total magnetisation
0.1797
μB

Additional Information

Prototype ID

AB2C6_992_spg12

Decomposition

Rb3O Rb2S Rb2SO4

Computed at

2023-07-09 00:30:10.114206

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: agm005758531).

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 agm005758531
data_agm005758531
_cell_length_a     5.51325
_cell_length_b     7.67539
_cell_length_c     9.26370
_cell_angle_alpha  72.49155
_cell_angle_beta   72.68814
_cell_angle_gamma  68.95194
_cell_volume       340.90014
_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 0.73526 0.63040 0.89907 1.00000
  Rb2 Rb 0.26474 0.36960 0.10093 1.00000
  Rb3 Rb 0.98035 0.85715 0.18215 1.00000
  Rb4 Rb 0.34435 0.70391 0.60740 1.00000
  Rb5 Rb 0.01965 0.14285 0.81785 1.00000
  Rb6 Rb 0.65565 0.29609 0.39260 1.00000
  S1 S 0.00000 0.50000 0.50000 1.00000
  O1 O 0.17650 0.74456 0.90244 1.00000
  O2 O 0.82350 0.25544 0.09756 1.00000
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