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Rb4Sb2S5

Alexandria ALEX

Alex-ID: agm005657108 · Space group: Cm (#8)

Basic Information

Formula
Rb4Sb2S5
Alex-ID
agm005657108
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
407.99
ų
Cell a
6.8165
Å
Cell b
6.8165
Å
Cell c
9.5663
Å
α angle
77.74
°
β angle
77.74
°
γ angle
72.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Sb2S5
Rb
4.00 · 36.4%
Sb
2.00 · 18.2%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-1.1636
eV/atom
Corrected total energy
-45.5516
eV
Raw total energy
-42.2343
eV

Electronic Structure

Indirect band gap
2.2485
eV
Direct band gap
2.3187
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_670_spg8

Decomposition

RbSbS2 Rb3SbS3

Computed at

2023-06-22 15:52:47.366496

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: agm005657108).

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 agm005657108
data_agm005657108
_cell_length_a     6.81649
_cell_length_b     6.81649
_cell_length_c     9.56632
_cell_angle_alpha  77.74462
_cell_angle_beta   77.74462
_cell_angle_gamma  72.02815
_cell_volume       407.98819
_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 0.94830 0.94830 0.04856 1.00000
  Rb2 Rb 0.05323 0.05323 0.48472 1.00000
  Rb3 Rb 0.36809 0.36809 0.11574 1.00000
  Rb4 Rb 0.69245 0.69245 0.83378 1.00000
  Sb1 Sb 0.33407 0.33407 0.72940 1.00000
  Sb2 Sb 0.61028 0.61028 0.34892 1.00000
  S1 S 0.22064 0.69073 0.77298 1.00000
  S2 S 0.85456 0.39661 0.18130 1.00000
  S3 S 0.39661 0.85456 0.18130 1.00000
  S4 S 0.69073 0.22064 0.77298 1.00000
  S5 S 0.37409 0.37409 0.45906 1.00000
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