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Rb8Au4Br3

Alexandria ALEX

Alex-ID: agm005698661 · Space group: C2/m (#12)

Basic Information

Formula
Rb8Au4Br3
Alex-ID
agm005698661
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
703.27
ų
Cell a
10.0182
Å
Cell b
9.9741
Å
Cell c
9.9741
Å
α angle
90.12
°
β angle
120.03
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8Au4Br3
Rb
8.00 · 53.3%
Au
4.00 · 26.7%
Br
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.8239
eV/atom
Corrected total energy
-38.2270
eV
Raw total energy
-38.2270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0457
eV
DOS at Fermi level
3.3704
Total magnetisation
0.6629
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Rb5Au3 RbAu RbBr

Computed at

2023-06-29 18:10:47.986204

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: agm005698661).

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 agm005698661
data_agm005698661
_cell_length_a     10.01818
_cell_length_b     9.97410
_cell_length_c     9.97410
_cell_angle_alpha  90.12312
_cell_angle_beta   120.03267
_cell_angle_gamma  120.03267
_cell_volume       703.26769
_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 0.49354 0.24829 0.24829 1.00000
  Rb2 Rb 1.00000 0.75318 0.24682 1.00000
  Rb3 Rb 0.00473 0.25036 0.25036 1.00000
  Rb4 Rb 0.50000 0.74972 0.25028 1.00000
  Rb5 Rb 0.50000 0.25028 0.74972 1.00000
  Rb6 Rb 0.99527 0.74964 0.74964 1.00000
  Rb7 Rb 0.00000 0.24682 0.75318 1.00000
  Rb8 Rb 0.50646 0.75171 0.75171 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Au4 Au 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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