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Rb5Au2BrO

Alexandria ALEX

Alex-ID: agm005177733 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Rb5Au2BrO
Alex-ID
agm005177733
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
365.86
ų
Cell a
5.4689
Å
Cell b
7.9962
Å
Cell c
9.6672
Å
α angle
114.43
°
β angle
106.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Au2BrO
Rb
5.00 · 55.6%
Au
2.00 · 22.2%
Br
1.00 · 11.1%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.8952
eV/atom
Corrected total energy
-26.0807
eV
Raw total energy
-25.3784
eV

Electronic Structure

Indirect band gap
0.8980
eV
Direct band gap
0.8980
eV
DOS at Fermi level
-0.0471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Rb3AuO Rb6Au4O Rb6Br4O

Computed at

2023-01-17 17:14:01.964712

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: agm005177733).

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 agm005177733
data_agm005177733
_cell_length_a     5.46892
_cell_length_b     7.99623
_cell_length_c     9.66716
_cell_angle_alpha  114.42974
_cell_angle_beta   106.43101
_cell_angle_gamma  90.00000
_cell_volume       365.85652
_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 0.61870 0.87881 0.23739 1.00000
  Rb2 Rb 0.38130 0.12119 0.76261 1.00000
  Rb3 Rb 0.38130 0.64142 0.76261 1.00000
  Rb4 Rb 0.61870 0.35858 0.23739 1.00000
  Rb5 Rb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.20894 0.20894 0.41787 1.00000
  Au2 Au 0.79106 0.79106 0.58213 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
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