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Rb6Br

Alexandria ALEX

Alex-ID: agm089555035 · Space group: P-1 (#2)

Basic Information

Formula
Rb6Br
Alex-ID
agm089555035
Elements
2
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,087.44
ų
Cell a
8.8183
Å
Cell b
9.6227
Å
Cell c
12.9268
Å
α angle
97.52
°
β angle
90.48
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6Br
Rb
12.00 · 85.7%
Br
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.4519
eV/atom
Corrected total energy
-21.2825
eV
Raw total energy
-21.2825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.7696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_550_spg11

Decomposition

RbBr Rb

Computed at

2025-03-27 00:09:03.882405

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: agm089555035).

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 agm089555035
data_agm089555035
_cell_length_a     8.81835
_cell_length_b     9.62275
_cell_length_c     12.92679
_cell_angle_alpha  97.52427
_cell_angle_beta   90.48100
_cell_angle_gamma  89.91306
_cell_volume       1087.44166
_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 0.34073 0.49921 0.74779 1.00000
  Rb2 Rb 0.65939 0.50071 0.25223 1.00000
  Rb3 Rb 0.17160 0.66275 0.41728 1.00000
  Rb4 Rb 0.82838 0.33715 0.58278 1.00000
  Rb5 Rb 0.66226 0.82959 0.57900 1.00000
  Rb6 Rb 0.33763 0.17052 0.42080 1.00000
  Rb7 Rb 0.84075 0.99921 0.24786 1.00000
  Rb8 Rb 0.15933 0.00074 0.75212 1.00000
  Rb9 Rb 0.83765 0.67057 0.92083 1.00000
  Rb10 Rb 0.16223 0.32957 0.07914 1.00000
  Rb11 Rb 0.32833 0.83721 0.08286 1.00000
  Rb12 Rb 0.67163 0.16275 0.91730 1.00000
  Br1 Br 0.00006 0.00002 0.99999 1.00000
  Br2 Br 0.50003 0.49999 0.50001 1.00000
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