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Au2Br

Alexandria ALEX

Alex-ID: agm005481069 · Space group: Cmcm (#63)

Basic Information

Formula
Au2Br
Alex-ID
agm005481069
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
144.86
ų
Cell a
5.8730
Å
Cell b
5.8730
Å
Cell c
4.9750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au2Br
Au
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2575
eV/atom
Formation energy
0.1821
eV/atom
Corrected total energy
-15.3625
eV
Raw total energy
-15.3624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0942
eV
DOS at Fermi level
1.4526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1320_spg63

Decomposition

AuBr Au

Computed at

2023-03-19 06:06:57.652500

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: agm005481069).

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 agm005481069
data_agm005481069
_cell_length_a     5.87301
_cell_length_b     5.87301
_cell_length_c     4.97499
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.41860
_cell_volume       144.85563
_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 0.36936 0.87295 0.25000 1.00000
  Au2 Au 0.63064 0.12705 0.75000 1.00000
  Au3 Au 0.87295 0.36936 0.25000 1.00000
  Au4 Au 0.12705 0.63064 0.75000 1.00000
  Br1 Br 0.27088 0.27088 0.25000 1.00000
  Br2 Br 0.72912 0.72912 0.75000 1.00000
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