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Au(IBr)2

Alexandria ALEX

Alex-ID: agm005877708 · Space group: I4/mmm (#139)

Basic Information

Formula
Au(IBr)2
Alex-ID
agm005877708
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
231.86
ų
Cell a
5.7986
Å
Cell b
5.7984
Å
Cell c
8.0394
Å
α angle
68.66
°
β angle
68.71
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au(IBr)2
Au
1.00 · 20.0%
I
2.00 · 40.0%
Br
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1851
eV/atom
Formation energy
0.1071
eV/atom
Corrected total energy
-9.1877
eV
Raw total energy
-9.1877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6700
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2_2525_spg139

Decomposition

AuI2Br I2Br AuBr3

Computed at

2023-08-05 14:57:40.442214

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: agm005877708).

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 agm005877708
data_agm005877708
_cell_length_a     5.79856
_cell_length_b     5.79836
_cell_length_c     8.03940
_cell_angle_alpha  68.66125
_cell_angle_beta   68.71358
_cell_angle_gamma  90.00610
_cell_volume       231.85706
_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 0.19992 0.99999 0.00000 1.00000
  I1 I 0.79776 0.59767 0.80407 1.00000
  I2 I 0.60241 0.40231 0.19591 1.00000
  Br1 Br 0.02634 0.82638 0.34685 1.00000
  Br2 Br 0.37349 0.17357 0.65316 1.00000
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