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Rb5Y2S4Br9

Alexandria ALEX

Alex-ID: agm010912484 · Space group: Immm (#71)

Basic Information

Formula
Rb5Y2S4Br9
Alex-ID
agm010912484
Elements
4
Sites
20
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
770.89
ų
Cell a
11.5178
Å
Cell b
11.5178
Å
Cell c
11.5178
Å
α angle
141.47
°
β angle
124.52
°
γ angle
69.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Y2S4Br9
Rb
5.00 · 25.0%
Y
2.00 · 10.0%
S
4.00 · 20.0%
Br
9.00 · 45.0%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-1.6336
eV/atom
Corrected total energy
-82.0008
eV
Raw total energy
-79.3469
eV

Electronic Structure

Indirect band gap
1.0573
eV
Direct band gap
1.1093
eV
DOS at Fermi level
-0.0817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5D9_0_spg71

Decomposition

RbS7 Y2S3 Rb3YBr6 RbBr

Computed at

2024-03-08 07:08:49.587863

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: agm010912484).

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 agm010912484
data_agm010912484
_cell_length_a     11.51784
_cell_length_b     11.51784
_cell_length_c     11.51784
_cell_angle_alpha  141.46736
_cell_angle_beta   124.52181
_cell_angle_gamma  69.57547
_cell_volume       770.88514
_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 0.89017 0.67108 0.21909 1.00000
  Rb2 Rb 0.10983 0.32892 0.78091 1.00000
  Rb3 Rb 0.54801 0.32892 0.21909 1.00000
  Rb4 Rb 0.45199 0.67108 0.78091 1.00000
  Rb5 Rb 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.87899 0.87899 0.00000 1.00000
  Y2 Y 0.12101 0.12101 0.00000 1.00000
  S1 S 0.90697 0.18629 0.09326 1.00000
  S2 S 0.09303 0.18629 0.27932 1.00000
  S3 S 0.90697 0.81371 0.72068 1.00000
  S4 S 0.09303 0.81371 0.90674 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.78078 0.51714 0.73637 1.00000
  Br3 Br 0.21922 0.95559 0.73637 1.00000
  Br4 Br 0.21922 0.48286 0.26363 1.00000
  Br5 Br 0.78078 0.04441 0.26363 1.00000
  Br6 Br 0.12779 0.85742 0.27037 1.00000
  Br7 Br 0.87221 0.14258 0.72963 1.00000
  Br8 Br 0.41296 0.14258 0.27037 1.00000
  Br9 Br 0.58704 0.85742 0.72963 1.00000
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