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Rb3AuBr2

Alexandria ALEX

Alex-ID: agm005642174 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb3AuBr2
Alex-ID
agm005642174
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
261.76
ų
Cell a
4.9762
Å
Cell b
4.9761
Å
Cell c
11.1415
Å
α angle
102.91
°
β angle
102.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3AuBr2
Rb
3.00 · 50.0%
Au
1.00 · 16.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-1.2511
eV/atom
Corrected total energy
-17.0322
eV
Raw total energy
-17.0322
eV

Electronic Structure

Indirect band gap
3.1361
eV
Direct band gap
3.1396
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

RbAu RbBr

Computed at

2023-08-07 05:58:27.414215

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: agm005642174).

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 agm005642174
data_agm005642174
_cell_length_a     4.97615
_cell_length_b     4.97608
_cell_length_c     11.14151
_cell_angle_alpha  102.90730
_cell_angle_beta   102.89947
_cell_angle_gamma  90.00172
_cell_volume       261.76400
_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 0.93394 0.93612 0.87395 1.00000
  Rb2 Rb 0.26623 0.26733 0.53768 1.00000
  Rb3 Rb 0.60250 0.60360 0.21024 1.00000
  Au1 Au 0.43393 0.43615 0.87395 1.00000
  Br1 Br 0.10114 0.10222 0.20749 1.00000
  Br2 Br 0.76762 0.76871 0.54044 1.00000
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