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AuBr3

Alexandria ALEX

Alex-ID: agm005493035 · Space group: Cmcm (#63)

Basic Information

Formula
AuBr3
Alex-ID
agm005493035
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
306.84
ų
Cell a
7.9716
Å
Cell b
7.9716
Å
Cell c
4.8841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
81.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuBr3
Au
2.00 · 25.0%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2043
eV/atom
Formation energy
0.0800
eV/atom
Corrected total energy
-15.9518
eV
Raw total energy
-15.9518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
8.7749
Total magnetisation
0.0094
μB

Additional Information

Prototype ID

AB3_1000_spg63

Decomposition

AuBr3

Computed at

2023-03-20 09:07:26.414471

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: agm005493035).

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 agm005493035
data_agm005493035
_cell_length_a     7.97164
_cell_length_b     7.97164
_cell_length_c     4.88406
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  81.34928
_cell_volume       306.83703
_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 0.37748 0.62252 0.25000 1.00000
  Au2 Au 0.62252 0.37748 0.75000 1.00000
  Br1 Br 0.96544 0.03456 0.75000 1.00000
  Br2 Br 0.03456 0.96544 0.25000 1.00000
  Br3 Br 0.82078 0.57290 0.75000 1.00000
  Br4 Br 0.17922 0.42710 0.25000 1.00000
  Br5 Br 0.42710 0.17922 0.75000 1.00000
  Br6 Br 0.57290 0.82078 0.25000 1.00000
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