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Rb2Br3

Alexandria ALEX

Alex-ID: agm004482001 · Space group: Pm-3m (#221)

Basic Information

Formula
Rb2Br3
Alex-ID
agm004482001
Elements
2
Sites
10
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
538.74
ų
Cell a
9.1336
Å
Cell b
9.1336
Å
Cell c
9.1332
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Br3
Br
6.00 · 60.0%
Rb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3646
eV/atom
Formation energy
-1.0518
eV/atom
Corrected total energy
-24.4260
eV
Raw total energy
-24.4260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.0839
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

A2B3_324_spg221

Decomposition

RbBr3 RbBr

Computed at

2017-08-19 13:30:51

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: agm004482001).

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 agm004482001
data_agm004482001
_cell_length_a     9.13361
_cell_length_b     9.13361
_cell_length_c     9.13322
_cell_angle_alpha  59.99860
_cell_angle_beta   59.99860
_cell_angle_gamma  90.00000
_cell_volume       538.73519
_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
  Br1 Br 0.25000 0.25000 0.50000 1.00000
  Br2 Br 0.75000 0.75000 0.50000 1.00000
  Br3 Br 0.25000 0.25000 0.00000 1.00000
  Br4 Br 0.75000 0.75000 0.00000 1.00000
  Br5 Br 0.75000 0.25000 0.00000 1.00000
  Br6 Br 0.25000 0.75000 0.00000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  Rb3 Rb 0.25000 0.75000 0.50000 1.00000
  Rb4 Rb 0.00000 0.00000 0.00000 1.00000
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