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RbAl2GaBr8

Alexandria ALEX

Alex-ID: agm004881237 · Space group: R-3 (#148)

Basic Information

Formula
RbAl2GaBr8
Alex-ID
agm004881237
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
442.36
ų
Cell a
7.0655
Å
Cell b
7.0655
Å
Cell c
11.0151
Å
α angle
71.29
°
β angle
71.29
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAl2GaBr8
Rb
1.00 · 8.3%
Al
2.00 · 16.7%
Ga
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-1.1734
eV/atom
Corrected total energy
-38.9522
eV
Raw total energy
-38.9521
eV

Electronic Structure

Indirect band gap
3.8480
eV
Direct band gap
3.9503
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

AlGaBr4 RbAlBr4

Computed at

2022-08-10 04:59:45.694269

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: agm004881237).

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 agm004881237
data_agm004881237
_cell_length_a     7.06549
_cell_length_b     7.06549
_cell_length_c     11.01511
_cell_angle_alpha  71.29363
_cell_angle_beta   71.29363
_cell_angle_gamma  60.00000
_cell_volume       442.35718
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.24673 0.24673 0.25980 1.00000
  Al2 Al 0.75327 0.75327 0.74020 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.17115 0.17115 0.48655 1.00000
  Br2 Br 0.56802 0.30111 0.18685 1.00000
  Br3 Br 0.82885 0.82885 0.51345 1.00000
  Br4 Br 0.94402 0.56802 0.18685 1.00000
  Br5 Br 0.05598 0.43198 0.81315 1.00000
  Br6 Br 0.30111 0.94402 0.18685 1.00000
  Br7 Br 0.69889 0.05598 0.81315 1.00000
  Br8 Br 0.43198 0.69889 0.81315 1.00000
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