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RbGaBr3

Alexandria ALEX

Alex-ID: agm005751144 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
RbGaBr3
Alex-ID
agm005751144
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
802.59
ų
Cell a
8.0283
Å
Cell b
9.0834
Å
Cell c
11.0349
Å
α angle
90.00
°
β angle
94.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGaBr3
Rb
4.00 · 20.0%
Ga
4.00 · 20.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2321
eV/atom
Corrected total energy
-60.7047
eV
Raw total energy
-60.7047
eV

Electronic Structure

Indirect band gap
3.2542
eV
Direct band gap
3.2775
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5036_spg14

Decomposition

RbGaBr3

Computed at

2023-07-03 23:24:46.565934

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: agm005751144).

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 agm005751144
data_agm005751144
_cell_length_a     8.02826
_cell_length_b     9.08338
_cell_length_c     11.03492
_cell_angle_alpha  90.00000
_cell_angle_beta   94.15316
_cell_angle_gamma  90.00000
_cell_volume       802.59480
_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 0.96575 0.62865 0.24605 1.00000
  Rb2 Rb 0.53425 0.12865 0.25395 1.00000
  Rb3 Rb 0.03425 0.37135 0.75395 1.00000
  Rb4 Rb 0.46575 0.87135 0.74605 1.00000
  Ga1 Ga 0.43856 0.59520 0.06013 1.00000
  Ga2 Ga 0.06144 0.09520 0.43987 1.00000
  Ga3 Ga 0.56144 0.40480 0.93987 1.00000
  Ga4 Ga 0.93856 0.90480 0.56013 1.00000
  Br1 Br 0.12259 0.69028 0.57443 1.00000
  Br2 Br 0.37741 0.19028 0.92557 1.00000
  Br3 Br 0.87741 0.30972 0.42557 1.00000
  Br4 Br 0.62259 0.80972 0.07443 1.00000
  Br5 Br 0.89168 0.98065 0.76407 1.00000
  Br6 Br 0.60832 0.48065 0.73593 1.00000
  Br7 Br 0.10832 0.01935 0.23593 1.00000
  Br8 Br 0.39168 0.51935 0.26407 1.00000
  Br9 Br 0.67659 0.81333 0.46677 1.00000
  Br10 Br 0.82341 0.31333 0.03323 1.00000
  Br11 Br 0.32341 0.18667 0.53323 1.00000
  Br12 Br 0.17659 0.68667 0.96677 1.00000
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