Navigation

HEAS Data Platform · Materials Science Database

AuBr2

Alexandria ALEX

Alex-ID: agm005456872 · Space group: I4/mcm (#140)

Basic Information

Formula
AuBr2
Alex-ID
agm005456872
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
154.58
ų
Cell a
5.8570
Å
Cell b
5.8570
Å
Cell c
5.8570
Å
α angle
110.28
°
β angle
110.28
°
γ angle
107.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuBr2
Au
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4398
eV/atom
Formation energy
0.3193
eV/atom
Corrected total energy
-11.3306
eV
Raw total energy
-11.3306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
8.3693
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_2420_spg140

Decomposition

AuBr AuBr3

Computed at

2023-03-19 05:52:11.321023

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: agm005456872).

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 agm005456872
data_agm005456872
_cell_length_a     5.85705
_cell_length_b     5.85705
_cell_length_c     5.85705
_cell_angle_alpha  110.27589
_cell_angle_beta   110.27589
_cell_angle_gamma  107.87360
_cell_volume       154.58311
_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 0.25000 0.25000 0.00000 1.00000
  Au2 Au 0.75000 0.75000 0.00000 1.00000
  Br1 Br 0.28861 0.78861 0.07722 1.00000
  Br2 Br 0.71139 0.21139 0.92278 1.00000
  Br3 Br 0.21139 0.28861 0.50000 1.00000
  Br4 Br 0.78861 0.71139 0.50000 1.00000
Get direct link