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Rb2AuBr9

Alexandria ALEX

Alex-ID: agm101451276 · Space group: P1 (#1)

Basic Information

Formula
Rb2AuBr9
Alex-ID
agm101451276
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
533.42
ų
Cell a
6.2627
Å
Cell b
13.9317
Å
Cell c
8.3890
Å
α angle
117.73
°
β angle
115.16
°
γ angle
57.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AuBr9
Rb
2.00 · 16.7%
Au
1.00 · 8.3%
Br
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.6475
eV/atom
Corrected total energy
-28.0388
eV
Raw total energy
-28.0388
eV

Electronic Structure

Indirect band gap
1.1562
eV
Direct band gap
1.2483
eV
DOS at Fermi level
-0.0156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_342_spg1

Decomposition

Rb2AuBr7 Br

Computed at

2025-05-22 13:12:21

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: agm101451276).

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 agm101451276
data_agm101451276
_cell_length_a     6.26266
_cell_length_b     13.93173
_cell_length_c     8.38904
_cell_angle_alpha  117.73328
_cell_angle_beta   115.16187
_cell_angle_gamma  57.95471
_cell_volume       533.41701
_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 0.41828 0.23779 0.45826 1.00000
  Rb2 Rb 0.25726 0.68602 0.56094 1.00000
  Au1 Au 0.83278 0.96747 0.00549 1.00000
  Br1 Br 0.36872 0.09953 0.91870 1.00000
  Br2 Br 0.83147 0.43723 0.65887 1.00000
  Br3 Br 0.86814 0.50711 0.42683 1.00000
  Br4 Br 0.29923 0.83250 0.08726 1.00000
  Br5 Br 0.67039 0.92814 0.37887 1.00000
  Br6 Br 0.77348 0.78700 0.76823 1.00000
  Br7 Br 0.77770 0.37681 0.87372 1.00000
  Br8 Br 0.01117 0.99119 0.62027 1.00000
  Br9 Br 0.89137 0.14921 0.24256 1.00000
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