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Rb6SBr4

Alexandria ALEX

Alex-ID: agm006056751 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Rb6SBr4
Alex-ID
agm006056751
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
965.41
ų
Cell a
9.8833
Å
Cell b
9.8833
Å
Cell c
9.8833
Å
α angle
89.90
°
β angle
89.90
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6SBr4
Rb
12.00 · 54.5%
S
2.00 · 9.1%
Br
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-1.5464
eV/atom
Corrected total energy
-67.2695
eV
Raw total energy
-65.9425
eV

Electronic Structure

Indirect band gap
1.6526
eV
Direct band gap
1.6526
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3641
μB

Additional Information

Prototype ID

AB4C6_35_spg167

Decomposition

Rb2S RbBr

Computed at

2023-10-09 05:14:40

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: agm006056751).

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 agm006056751
data_agm006056751
_cell_length_a     9.88334
_cell_length_b     9.88334
_cell_length_c     9.88334
_cell_angle_alpha  89.89858
_cell_angle_beta   89.89858
_cell_angle_gamma  90.10142
_cell_volume       965.40534
_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 0.69912 0.05342 0.07290 1.00000
  Rb2 Rb 0.07290 0.30088 0.05342 1.00000
  Rb3 Rb 0.57290 0.44658 0.19912 1.00000
  Rb4 Rb 0.94658 0.07290 0.69912 1.00000
  Rb5 Rb 0.55342 0.19912 0.57290 1.00000
  Rb6 Rb 0.19912 0.42710 0.44658 1.00000
  Rb7 Rb 0.80088 0.57290 0.55342 1.00000
  Rb8 Rb 0.44658 0.80088 0.42710 1.00000
  Rb9 Rb 0.05342 0.92710 0.30088 1.00000
  Rb10 Rb 0.42710 0.55342 0.80088 1.00000
  Rb11 Rb 0.92710 0.69912 0.94658 1.00000
  Rb12 Rb 0.30088 0.94658 0.92710 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.38574 0.11426 0.25000 1.00000
  Br2 Br 0.88574 0.25000 0.38574 1.00000
  Br3 Br 0.25000 0.61426 0.11426 1.00000
  Br4 Br 0.25000 0.25000 0.75000 1.00000
  Br5 Br 0.75000 0.75000 0.25000 1.00000
  Br6 Br 0.75000 0.38574 0.88574 1.00000
  Br7 Br 0.11426 0.75000 0.61426 1.00000
  Br8 Br 0.61426 0.88574 0.75000 1.00000
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