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Au5Br4

Alexandria ALEX

Alex-ID: agm005503501 · Space group: I4/mmm (#139)

Basic Information

Formula
Au5Br4
Alex-ID
agm005503501
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
248.10
ų
Cell a
8.3317
Å
Cell b
8.3317
Å
Cell c
8.3317
Å
α angle
92.93
°
β angle
92.93
°
γ angle
153.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au5Br4
Au
5.00 · 55.6%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3529
eV/atom
Formation energy
0.2524
eV/atom
Corrected total energy
-20.8064
eV
Raw total energy
-20.8064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_13_spg139

Decomposition

AuBr Au

Computed at

2023-03-19 12:00:30.196959

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: agm005503501).

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 agm005503501
data_agm005503501
_cell_length_a     8.33166
_cell_length_b     8.33166
_cell_length_c     8.33166
_cell_angle_alpha  92.92873
_cell_angle_beta   92.92873
_cell_angle_gamma  153.87203
_cell_volume       248.10280
_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
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.68932 0.31068 0.00000 1.00000
  Au3 Au 0.31068 0.68932 0.00000 1.00000
  Au4 Au 0.31068 0.31068 0.62136 1.00000
  Au5 Au 0.68932 0.68932 0.37864 1.00000
  Br1 Br 0.75807 0.00000 0.75807 1.00000
  Br2 Br 0.24193 0.00000 0.24193 1.00000
  Br3 Br 0.00000 0.24193 0.24193 1.00000
  Br4 Br 0.00000 0.75807 0.75807 1.00000
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