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Rb5Au4Br

Alexandria ALEX

Alex-ID: agm006111397 · Space group: Immm (#71)

Basic Information

Formula
Rb5Au4Br
Alex-ID
agm006111397
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
443.39
ų
Cell a
4.9760
Å
Cell b
7.0703
Å
Cell c
13.3238
Å
α angle
105.39
°
β angle
100.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Au4Br
Rb
5.00 · 50.0%
Au
4.00 · 40.0%
Br
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.5573
eV/atom
Corrected total energy
-25.1933
eV
Raw total energy
-25.1933
eV

Electronic Structure

Indirect band gap
2.5773
eV
Direct band gap
2.6772
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

RbAu RbBr

Computed at

2023-10-10 18:31:06

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: agm006111397).

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 agm006111397
data_agm006111397
_cell_length_a     4.97595
_cell_length_b     7.07033
_cell_length_c     13.32380
_cell_angle_alpha  105.38640
_cell_angle_beta   100.76211
_cell_angle_gamma  90.00000
_cell_volume       443.39465
_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 0.59752 0.09752 0.19503 1.00000
  Rb2 Rb 0.79936 0.29936 0.59872 1.00000
  Rb3 Rb 0.20064 0.70064 0.40128 1.00000
  Rb4 Rb 0.00000 0.50000 0.00000 1.00000
  Rb5 Rb 0.40248 0.90248 0.80497 1.00000
  Au1 Au 0.39959 0.39959 0.79918 1.00000
  Au2 Au 0.80085 0.80085 0.60171 1.00000
  Au3 Au 0.19915 0.19915 0.39829 1.00000
  Au4 Au 0.60041 0.60041 0.20082 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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