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RbSb3S5O

Alexandria ALEX

Alex-ID: agm005272956 · Space group: P-1 (#2)

Basic Information

Formula
RbSb3S5O
Alex-ID
agm005272956
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
574.87
ų
Cell a
6.3829
Å
Cell b
8.6776
Å
Cell c
12.0450
Å
α angle
111.33
°
β angle
105.58
°
γ angle
98.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSb3S5O
Rb
2.00 · 10.0%
Sb
6.00 · 30.0%
S
10.00 · 50.0%
O
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2381
eV/atom
Formation energy
-0.8017
eV/atom
Corrected total energy
-93.8945
eV
Raw total energy
-85.8553
eV

Electronic Structure

Indirect band gap
0.4163
eV
Direct band gap
0.5629
eV
DOS at Fermi level
0.4951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D5_78_spg2

Decomposition

Rb2Sb8S13 Rb2SO4 Sb2S3

Computed at

2023-05-08 17:45:41.054404

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: agm005272956).

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 agm005272956
data_agm005272956
_cell_length_a     6.38294
_cell_length_b     8.67761
_cell_length_c     12.04498
_cell_angle_alpha  111.32552
_cell_angle_beta   105.57557
_cell_angle_gamma  98.78777
_cell_volume       574.86747
_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 0.18548 0.14365 0.19129 1.00000
  Rb2 Rb 0.81452 0.85635 0.80871 1.00000
  Sb1 Sb 0.29303 0.61038 0.44247 1.00000
  Sb2 Sb 0.70697 0.38962 0.55753 1.00000
  Sb3 Sb 0.72080 0.55705 0.13212 1.00000
  Sb4 Sb 0.27920 0.44295 0.86788 1.00000
  Sb5 Sb 0.69723 0.01807 0.41430 1.00000
  Sb6 Sb 0.30277 0.98193 0.58570 1.00000
  S1 S 0.29186 0.87110 0.34758 1.00000
  S2 S 0.70814 0.12890 0.65242 1.00000
  S3 S 0.30492 0.47807 0.08468 1.00000
  S4 S 0.69508 0.52193 0.91532 1.00000
  S5 S 0.67937 0.61199 0.44773 1.00000
  S6 S 0.32063 0.38801 0.55227 1.00000
  S7 S 0.66183 0.87963 0.15426 1.00000
  S8 S 0.33817 0.12037 0.84574 1.00000
  S9 S 0.60728 0.19827 0.02390 1.00000
  S10 S 0.39272 0.80173 0.97610 1.00000
  O1 O 0.18160 0.85005 0.99789 1.00000
  O2 O 0.81840 0.14995 0.00211 1.00000
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