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Rb2S3

Alexandria ALEX

Alex-ID: agm078940977 · Space group: Fdd2 (#43)

Basic Information

Formula
Rb2S3
Alex-ID
agm078940977
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
336.18
ų
Cell a
6.8259
Å
Cell b
6.8259
Å
Cell c
11.1579
Å
α angle
85.65
°
β angle
94.35
°
γ angle
41.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2S3
Rb
4.00 · 40.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.1746
eV/atom
Corrected total energy
-40.3806
eV
Raw total energy
-36.3998
eV

Electronic Structure

Indirect band gap
1.5589
eV
Direct band gap
1.5589
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_134_spg43

Decomposition

Rb2S3

Computed at

2025-01-10 05:50:12

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: agm078940977).

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 agm078940977
data_agm078940977
_cell_length_a     6.82585
_cell_length_b     6.82585
_cell_length_c     11.15786
_cell_angle_alpha  85.65433
_cell_angle_beta   94.34567
_cell_angle_gamma  41.45408
_cell_volume       336.18349
_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 0.71242 0.85432 0.64004 1.00000
  Rb2 Rb 0.14568 0.28758 0.14004 1.00000
  Rb3 Rb 0.61053 0.45626 0.43377 1.00000
  Rb4 Rb 0.54374 0.38947 0.93377 1.00000
  S1 S 0.14812 0.77938 0.16502 1.00000
  S2 S 0.22062 0.85188 0.66502 1.00000
  S3 S 0.87850 0.87099 0.28704 1.00000
  S4 S 0.12901 0.12150 0.78704 1.00000
  S5 S 0.52011 0.90704 0.90917 1.00000
  S6 S 0.09296 0.47989 0.40917 1.00000
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