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Rb4S12Br

Alexandria ALEX

Alex-ID: agm099665463 · Space group: P1 (#1)

Basic Information

Formula
Rb4S12Br
Alex-ID
agm099665463
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
613.47
ų
Cell a
6.6649
Å
Cell b
10.1966
Å
Cell c
9.3364
Å
α angle
89.46
°
β angle
104.78
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4S12Br
Rb
4.00 · 23.5%
S
12.00 · 70.6%
Br
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.9257
eV/atom
Corrected total energy
-70.8089
eV
Raw total energy
-62.8474
eV

Electronic Structure

Indirect band gap
0.5508
eV
Direct band gap
0.6545
eV
DOS at Fermi level
-0.2134
Total magnetisation
0.9996
μB

Additional Information

Prototype ID

AB4C12_2010_spg1

Decomposition

RbS3 RbS7 RbBr

Computed at

2025-04-22 13:39:36

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: agm099665463).

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 agm099665463
data_agm099665463
_cell_length_a     6.66491
_cell_length_b     10.19661
_cell_length_c     9.33644
_cell_angle_alpha  89.46240
_cell_angle_beta   104.78207
_cell_angle_gamma  90.25951
_cell_volume       613.47088
_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 0.00072 0.01735 0.00196 1.00000
  Rb2 Rb 0.00801 0.53189 0.00261 1.00000
  Rb3 Rb 0.93991 0.01534 0.49512 1.00000
  Rb4 Rb 0.96048 0.52687 0.51522 1.00000
  S1 S 0.61506 0.80352 0.17103 1.00000
  S2 S 0.46378 0.49668 0.88221 1.00000
  S3 S 0.42101 0.46330 0.42471 1.00000
  S4 S 0.45813 0.13708 0.52146 1.00000
  S5 S 0.40953 0.30572 0.85930 1.00000
  S6 S 0.59903 0.25761 0.67453 1.00000
  S7 S 0.55146 0.99487 0.15387 1.00000
  S8 S 0.32578 0.30253 0.31186 1.00000
  S9 S 0.02197 0.77707 0.75870 1.00000
  S10 S 0.10993 0.26560 0.76520 1.00000
  S11 S 0.92310 0.76924 0.24237 1.00000
  S12 S 0.01508 0.27740 0.26044 1.00000
  Br1 Br 0.67702 0.80793 0.70942 1.00000
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