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RbBa3Ga5(S5Br)2

Alexandria ALEX

Alex-ID: agm010850876 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbBa3Ga5(S5Br)2
Alex-ID
agm010850876
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
579.07
ų
Cell a
8.5674
Å
Cell b
8.8572
Å
Cell c
9.7655
Å
α angle
116.67
°
β angle
115.36
°
γ angle
90.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa3Ga5(S5Br)2
Rb
1.00 · 4.8%
Ba
3.00 · 14.3%
Ga
5.00 · 23.8%
S
10.00 · 47.6%
Br
2.00 · 9.5%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-1.6137
eV/atom
Corrected total energy
-100.3899
eV
Raw total energy
-93.7553
eV

Electronic Structure

Indirect band gap
2.9403
eV
Direct band gap
2.9403
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5E10_2_spg1

Decomposition

Ba(GaS2)2 RbBr BaBr2

Computed at

2024-04-24 05:38:54.159528

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: agm010850876).

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 agm010850876
data_agm010850876
_cell_length_a     8.56741
_cell_length_b     8.85720
_cell_length_c     9.76548
_cell_angle_alpha  116.66892
_cell_angle_beta   115.36048
_cell_angle_gamma  90.64650
_cell_volume       579.06750
_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 0.47313 0.34211 0.22652 1.00000
  Ba1 Ba 0.77513 0.87861 0.22277 1.00000
  Ba2 Ba 0.12223 0.56472 0.77791 1.00000
  Ba3 Ba 0.65505 0.20511 0.78511 1.00000
  Ga1 Ga 0.06822 0.48285 0.32771 1.00000
  Ga2 Ga 0.25530 0.84300 0.32325 1.00000
  Ga3 Ga 0.14922 0.93203 0.67067 1.00000
  Ga4 Ga 0.51615 0.73613 0.66318 1.00000
  Ga5 Ga 0.00765 0.00370 0.00490 1.00000
  S1 S 0.32992 0.46665 0.52149 1.00000
  S2 S 0.18346 0.05600 0.51884 1.00000
  S3 S 0.93774 0.66644 0.48079 1.00000
  S4 S 0.53436 0.81436 0.47250 1.00000
  S5 S 0.04742 0.57779 0.13828 1.00000
  S6 S 0.42998 0.93190 0.85284 1.00000
  S7 S 0.88385 0.20112 0.15531 1.00000
  S8 S 0.27047 0.93898 0.14485 1.00000
  S9 S 0.04922 0.11860 0.85163 1.00000
  S10 S 0.79844 0.73904 0.85256 1.00000
  Br1 Br 0.49848 0.50406 0.98752 1.00000
  Br2 Br 0.76461 0.24679 0.52137 1.00000
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