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Rb9S2O

Alexandria ALEX

Alex-ID: agm101215948 · Space group: P1 (#1)

Basic Information

Formula
Rb9S2O
Alex-ID
agm101215948
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
685.74
ų
Cell a
5.1647
Å
Cell b
12.0723
Å
Cell c
12.5065
Å
α angle
62.65
°
β angle
81.94
°
γ angle
86.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb9S2O
Rb
9.00 · 75.0%
S
2.00 · 16.7%
O
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.8222
eV/atom
Corrected total energy
-31.7879
eV
Raw total energy
-29.7587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_858_spg1

Decomposition

Rb9O2 Rb2S Rb

Computed at

2025-05-20 15:19:09

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: agm101215948).

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 agm101215948
data_agm101215948
_cell_length_a     5.16471
_cell_length_b     12.07229
_cell_length_c     12.50647
_cell_angle_alpha  62.64675
_cell_angle_beta   81.93718
_cell_angle_gamma  86.42155
_cell_volume       685.74167
_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 0.78322 0.85669 0.99162 1.00000
  Rb2 Rb 0.89857 0.34863 0.52831 1.00000
  Rb3 Rb 0.15222 0.59669 0.97461 1.00000
  Rb4 Rb 0.46015 0.53275 0.23770 1.00000
  Rb5 Rb 0.17521 0.83943 0.22242 1.00000
  Rb6 Rb 0.36321 0.93031 0.78165 1.00000
  Rb7 Rb 0.46695 0.69462 0.62478 1.00000
  Rb8 Rb 0.96309 0.04331 0.45456 1.00000
  Rb9 Rb 0.55261 0.24672 0.15421 1.00000
  S1 S 0.99566 0.34661 0.25315 1.00000
  S2 S 0.90391 0.80125 0.72550 1.00000
  O1 O 0.28521 0.76298 0.05149 1.00000
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