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Rb2S2O5

Alexandria ALEX

Alex-ID: agm003316675 · Space group: C2/m (#12)

Basic Information

Formula
Rb2S2O5
Alex-ID
agm003316675
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.64
ų
Cell a
3.7174
Å
Cell b
8.4133
Å
Cell c
6.8089
Å
α angle
129.01
°
β angle
90.00
°
γ angle
102.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2S2O5
Rb
2.00 · 22.2%
S
2.00 · 22.2%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.5806
eV/atom
Formation energy
-1.6010
eV/atom
Corrected total energy
-49.3896
eV
Raw total energy
-44.5513
eV

Electronic Structure

Indirect band gap
0.7337
eV
Direct band gap
0.7463
eV
DOS at Fermi level
-0.1382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_338_spg12

Decomposition

S8O Rb2SO4 Rb2S2O7

Computed at

2022-01-20 14:58:47.798620

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: agm003316675).

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 agm003316675
data_agm003316675
_cell_length_a     3.71742
_cell_length_b     8.41332
_cell_length_c     6.80891
_cell_angle_alpha  129.01003
_cell_angle_beta   90.00000
_cell_angle_gamma  102.76335
_cell_volume       158.64446
_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 0.38560 0.77120 0.50159 1.00000
  Rb2 Rb 0.61440 0.22880 0.49841 1.00000
  S1 S 0.11872 0.23745 0.04539 1.00000
  S2 S 0.88128 0.76255 0.95461 1.00000
  O1 O 0.34935 0.69870 0.87788 1.00000
  O2 O 0.65065 0.30130 0.12212 1.00000
  O3 O 0.07743 0.15487 0.77585 1.00000
  O4 O 0.92257 0.84513 0.22415 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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