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Au5Br

Alexandria ALEX

Alex-ID: agm005456893 · Space group: Amm2 (#38)

Basic Information

Formula
Au5Br
Alex-ID
agm005456893
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
128.70
ų
Cell a
8.3519
Å
Cell b
8.3519
Å
Cell c
3.9797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au5Br
Au
5.00 · 83.3%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2062
eV/atom
Formation energy
0.1685
eV/atom
Corrected total energy
-17.0487
eV
Raw total energy
-17.0487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3178
eV
DOS at Fermi level
1.5577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_421_spg38

Decomposition

AuBr Au

Computed at

2023-03-19 06:04:09.469550

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: agm005456893).

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 agm005456893
data_agm005456893
_cell_length_a     8.35190
_cell_length_b     8.35190
_cell_length_c     3.97969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.38044
_cell_volume       128.69516
_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 0.94717 0.05283 0.00000 1.00000
  Au2 Au 0.31632 0.68368 0.00000 1.00000
  Au3 Au 0.69225 0.30775 0.00000 1.00000
  Au4 Au 0.45728 0.54272 0.50000 1.00000
  Au5 Au 0.81528 0.18472 0.50000 1.00000
  Br1 Br 0.10503 0.89497 0.50000 1.00000
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