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Rb3Re3(SBr)4

Alexandria ALEX

Alex-ID: agm016575982 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Rb3Re3(SBr)4
Alex-ID
agm016575982
Elements
4
Sites
28
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
931.76
ų
Cell a
10.9633
Å
Cell b
10.9633
Å
Cell c
10.9633
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Re3(SBr)4
Rb
6.00 · 21.4%
Re
6.00 · 21.4%
S
8.00 · 28.6%
Br
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-1.2535
eV/atom
Corrected total energy
-161.9949
eV
Raw total energy
-156.6872
eV

Electronic Structure

Indirect band gap
2.5868
eV
Direct band gap
2.5933
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4D4_3_spg225

Decomposition

RbRe3(S2Br)2 RbBr

Computed at

2024-12-12 06:13:01

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: agm016575982).

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 agm016575982
data_agm016575982
_cell_length_a     10.96327
_cell_length_b     10.96327
_cell_length_c     10.96327
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       931.76322
_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 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Rb5 Rb 0.50000 0.50000 0.00000 1.00000
  Rb6 Rb 0.00000 0.50000 0.50000 1.00000
  Re1 Re 0.88064 0.88064 0.11936 1.00000
  Re2 Re 0.11936 0.11936 0.88064 1.00000
  Re3 Re 0.11936 0.88064 0.88064 1.00000
  Re4 Re 0.88064 0.11936 0.88064 1.00000
  Re5 Re 0.88064 0.11936 0.11936 1.00000
  Re6 Re 0.11936 0.88064 0.11936 1.00000
  S1 S 0.11041 0.11041 0.11041 1.00000
  S2 S 0.88959 0.33124 0.88959 1.00000
  S3 S 0.33124 0.88959 0.88959 1.00000
  S4 S 0.11041 0.66876 0.11041 1.00000
  S5 S 0.88959 0.88959 0.33124 1.00000
  S6 S 0.66876 0.11041 0.11041 1.00000
  S7 S 0.88959 0.88959 0.88959 1.00000
  S8 S 0.11041 0.11041 0.66876 1.00000
  Br1 Br 0.28689 0.71311 0.71311 1.00000
  Br2 Br 0.28689 0.28689 0.71311 1.00000
  Br3 Br 0.71311 0.71311 0.28689 1.00000
  Br4 Br 0.75000 0.75000 0.75000 1.00000
  Br5 Br 0.28689 0.71311 0.28689 1.00000
  Br6 Br 0.25000 0.25000 0.25000 1.00000
  Br7 Br 0.71311 0.28689 0.28689 1.00000
  Br8 Br 0.71311 0.28689 0.71311 1.00000
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