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Rb2Se4S3

Alexandria ALEX

Alex-ID: agm005666706 · Space group: C2/c (#15)

Basic Information

Formula
Rb2Se4S3
Alex-ID
agm005666706
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
660.15
ų
Cell a
10.6638
Å
Cell b
14.3452
Å
Cell c
14.3452
Å
α angle
35.62
°
β angle
144.61
°
γ angle
144.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Se4S3
Rb
4.00 · 22.2%
Se
8.00 · 44.4%
S
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.6081
eV/atom
Corrected total energy
-67.5055
eV
Raw total energy
-63.5247
eV

Electronic Structure

Indirect band gap
0.8816
eV
Direct band gap
0.8819
eV
DOS at Fermi level
-0.1228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1322_spg15

Decomposition

RbSe4 Rb2S5 Se

Computed at

2023-06-29 04:25:53.091830

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: agm005666706).

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 agm005666706
data_agm005666706
_cell_length_a     10.66380
_cell_length_b     14.34522
_cell_length_c     14.34522
_cell_angle_alpha  35.62019
_cell_angle_beta   144.61104
_cell_angle_gamma  144.61108
_cell_volume       660.14649
_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 0.75080 0.27983 0.46138 1.00000
  Rb2 Rb 0.74920 0.53862 0.72017 1.00000
  Rb3 Rb 0.24920 0.72017 0.53862 1.00000
  Rb4 Rb 0.25080 0.46138 0.27983 1.00000
  Se1 Se 0.49855 0.94106 0.28760 1.00000
  Se2 Se 0.00145 0.71240 0.05894 1.00000
  Se3 Se 0.50145 0.05894 0.71240 1.00000
  Se4 Se 0.99855 0.28760 0.94106 1.00000
  Se5 Se 0.87709 0.96825 0.55476 1.00000
  Se6 Se 0.62291 0.44524 0.03175 1.00000
  Se7 Se 0.12291 0.03175 0.44524 1.00000
  Se8 Se 0.37709 0.55476 0.96825 1.00000
  S1 S 0.13836 0.05826 0.27940 1.00000
  S2 S 0.36164 0.72060 0.94174 1.00000
  S3 S 0.86164 0.94174 0.72060 1.00000
  S4 S 0.63836 0.27940 0.05826 1.00000
  S5 S 0.25000 0.60598 0.39402 1.00000
  S6 S 0.75000 0.39402 0.60598 1.00000
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