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Au2Br

Alexandria ALEX

Alex-ID: agm005456887 · Space group: C2/m (#12)

Basic Information

Formula
Au2Br
Alex-ID
agm005456887
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.94
ų
Cell a
9.2841
Å
Cell b
9.2841
Å
Cell c
4.3712
Å
α angle
80.08
°
β angle
80.08
°
γ angle
24.69
°

Composition

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

Energy & Stability

Energy above hull
0.0979
eV/atom
Formation energy
0.0226
eV/atom
Corrected total energy
-16.3198
eV
Raw total energy
-16.3198
eV

Electronic Structure

Indirect band gap
0.5820
eV
Direct band gap
0.7420
eV
DOS at Fermi level
-0.0472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3182_spg12

Decomposition

AuBr Au

Computed at

2023-03-19 06:13:24.327165

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: agm005456887).

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 agm005456887
data_agm005456887
_cell_length_a     9.28413
_cell_length_b     9.28413
_cell_length_c     4.37124
_cell_angle_alpha  80.07517
_cell_angle_beta   80.07517
_cell_angle_gamma  24.69470
_cell_volume       154.94256
_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 0.93803 0.93803 0.29988 1.00000
  Au2 Au 0.55463 0.55463 0.23897 1.00000
  Au3 Au 0.44537 0.44537 0.76103 1.00000
  Au4 Au 0.06197 0.06197 0.70012 1.00000
  Br1 Br 0.33006 0.33006 0.20367 1.00000
  Br2 Br 0.66994 0.66994 0.79633 1.00000
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