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Rb3(BeBr4)2

Alexandria ALEX

Alex-ID: agm005646525 · Space group: R-3m (#166)

Basic Information

Formula
Rb3(BeBr4)2
Alex-ID
agm005646525
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
448.20
ų
Cell a
7.3314
Å
Cell b
7.3314
Å
Cell c
10.5180
Å
α angle
69.60
°
β angle
69.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(BeBr4)2
Rb
3.00 · 23.1%
Be
2.00 · 15.4%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-1.2504
eV/atom
Corrected total energy
-39.9936
eV
Raw total energy
-39.9936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
21.8677
Total magnetisation
0.8315
μB

Additional Information

Prototype ID

A2B3C8_4_spg166

Decomposition

RbBr3 Rb2BeBr4 BeBr2

Computed at

2023-06-15 14:24:58.668190

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: agm005646525).

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 agm005646525
data_agm005646525
_cell_length_a     7.33137
_cell_length_b     7.33137
_cell_length_c     10.51803
_cell_angle_alpha  69.60342
_cell_angle_beta   69.60343
_cell_angle_gamma  60.00005
_cell_volume       448.19790
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.21098 0.21098 0.36705 1.00000
  Rb3 Rb 0.78902 0.78902 0.63295 1.00000
  Be1 Be 0.40996 0.40996 0.77011 1.00000
  Be2 Be 0.59004 0.59004 0.22989 1.00000
  Br1 Br 0.33412 0.33412 0.99764 1.00000
  Br2 Br 0.66588 0.66588 0.00236 1.00000
  Br3 Br 0.27238 0.76039 0.69486 1.00000
  Br4 Br 0.76039 0.27238 0.69486 1.00000
  Br5 Br 0.27238 0.27238 0.69486 1.00000
  Br6 Br 0.23961 0.72762 0.30514 1.00000
  Br7 Br 0.72762 0.23961 0.30514 1.00000
  Br8 Br 0.72762 0.72762 0.30514 1.00000
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