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CsRb4S8

Alexandria ALEX

Alex-ID: agm098017724 · Space group: P1 (#1)

Basic Information

Formula
CsRb4S8
Alex-ID
agm098017724
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
476.06
ų
Cell a
6.6944
Å
Cell b
7.9273
Å
Cell c
11.0145
Å
α angle
54.91
°
β angle
86.92
°
γ angle
91.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb4S8
Cs
1.00 · 7.7%
Rb
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-1.0698
eV/atom
Corrected total energy
-51.6535
eV
Raw total energy
-46.3458
eV

Electronic Structure

Indirect band gap
0.4047
eV
Direct band gap
0.5606
eV
DOS at Fermi level
0.5084
Total magnetisation
1.0262
μB

Additional Information

Prototype ID

AB4C8_544_spg2

Decomposition

Rb2S3 Cs2S3 Cs2S5

Computed at

2025-06-22 15:45:25

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: agm098017724).

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 agm098017724
data_agm098017724
_cell_length_a     6.69440
_cell_length_b     7.92727
_cell_length_c     11.01449
_cell_angle_alpha  54.90695
_cell_angle_beta   86.92246
_cell_angle_gamma  91.95882
_cell_volume       476.06051
_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
  Cs1 Cs 0.63810 0.97204 0.08547 1.00000
  Rb1 Rb 0.23109 0.78375 0.83529 1.00000
  Rb2 Rb 0.71512 0.36731 0.56015 1.00000
  Rb3 Rb 0.79283 0.36939 0.17360 1.00000
  Rb4 Rb 0.17269 0.82465 0.45402 1.00000
  S1 S 0.68197 0.85694 0.42633 1.00000
  S2 S 0.89650 0.46950 0.80822 1.00000
  S3 S 0.31226 0.47246 0.27387 1.00000
  S4 S 0.73616 0.85497 0.82672 1.00000
  S5 S 0.28614 0.33383 0.16425 1.00000
  S6 S 0.69806 0.69834 0.72629 1.00000
  S7 S 0.13969 0.72345 0.17423 1.00000
  S8 S 0.19937 0.27338 0.49155 1.00000
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