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Rb3HBr2

Alexandria ALEX

Alex-ID: agm071104841 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Rb3HBr2
Alex-ID
agm071104841
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,101.79
ų
Cell a
12.8094
Å
Cell b
12.8094
Å
Cell c
12.8094
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3HBr2
Rb
12.00 · 50.0%
H
4.00 · 16.7%
Br
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1928
eV/atom
Formation energy
-1.0496
eV/atom
Corrected total energy
-63.1428
eV
Raw total energy
-63.1428
eV

Electronic Structure

Indirect band gap
2.7299
eV
Direct band gap
2.7389
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2551
μB

Additional Information

Prototype ID

AB2C3_6000_spg212

Decomposition

RbH RbBr

Computed at

2024-08-06 22:07:15.001494

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: agm071104841).

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 agm071104841
data_agm071104841
_cell_length_a     12.80942
_cell_length_b     12.80942
_cell_length_c     12.80942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2101.78601
_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 0.62500 0.22527 0.02473 1.00000
  Rb2 Rb 0.87500 0.77473 0.52473 1.00000
  Rb3 Rb 0.37500 0.72527 0.47527 1.00000
  Rb4 Rb 0.12500 0.27473 0.97527 1.00000
  Rb5 Rb 0.02473 0.62500 0.22527 1.00000
  Rb6 Rb 0.52473 0.87500 0.77473 1.00000
  Rb7 Rb 0.47527 0.37500 0.72527 1.00000
  Rb8 Rb 0.97527 0.12500 0.27473 1.00000
  Rb9 Rb 0.22527 0.02473 0.62500 1.00000
  Rb10 Rb 0.77473 0.52473 0.87500 1.00000
  Rb11 Rb 0.72527 0.47527 0.37500 1.00000
  Rb12 Rb 0.27473 0.97527 0.12500 1.00000
  H1 H 0.12500 0.12500 0.12500 1.00000
  H2 H 0.37500 0.87500 0.62500 1.00000
  H3 H 0.87500 0.62500 0.37500 1.00000
  H4 H 0.62500 0.37500 0.87500 1.00000
  Br1 Br 0.51066 0.51066 0.51066 1.00000
  Br2 Br 0.98934 0.48934 0.01066 1.00000
  Br3 Br 0.48934 0.01066 0.98934 1.00000
  Br4 Br 0.01066 0.98934 0.48934 1.00000
  Br5 Br 0.76066 0.26066 0.23934 1.00000
  Br6 Br 0.73934 0.73934 0.73934 1.00000
  Br7 Br 0.26066 0.23934 0.76066 1.00000
  Br8 Br 0.23934 0.76066 0.26066 1.00000
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