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Rb2BeBr5

Alexandria ALEX

Alex-ID: agm005960883 · Space group: Cm (#8)

Basic Information

Formula
Rb2BeBr5
Alex-ID
agm005960883
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
296.01
ų
Cell a
7.2054
Å
Cell b
7.2054
Å
Cell c
7.4218
Å
α angle
114.31
°
β angle
114.31
°
γ angle
98.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BeBr5
Rb
2.00 · 25.0%
Be
1.00 · 12.5%
Br
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-1.2083
eV/atom
Corrected total energy
-23.6918
eV
Raw total energy
-23.6918
eV

Electronic Structure

Indirect band gap
0.5234
eV
Direct band gap
0.6171
eV
DOS at Fermi level
-0.1701
Total magnetisation
0.9872
μB

Additional Information

Prototype ID

AB2C5_449_spg8

Decomposition

RbBr3 Rb2BeBr4 BeBr2

Computed at

2023-09-06 14:31:54

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: agm005960883).

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 agm005960883
data_agm005960883
_cell_length_a     7.20540
_cell_length_b     7.20541
_cell_length_c     7.42178
_cell_angle_alpha  114.30766
_cell_angle_beta   114.30765
_cell_angle_gamma  98.40934
_cell_volume       296.01304
_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 0.75453 0.22917 0.49629 1.00000
  Rb2 Rb 0.22917 0.75452 0.49628 1.00000
  Be1 Be 0.10418 0.10418 0.12070 1.00000
  Br1 Br 0.12374 0.78159 0.98387 1.00000
  Br2 Br 0.67390 0.67390 0.40583 1.00000
  Br3 Br 0.27300 0.27300 0.49953 1.00000
  Br4 Br 0.78158 0.12373 0.98386 1.00000
  Br5 Br 0.28289 0.28290 0.01364 1.00000
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