Navigation

HEAS Data Platform · Materials Science Database

In(AuBr3)2

Alexandria ALEX

Alex-ID: agm005684983 · Space group: C2/c (#15)

Basic Information

Formula
In(AuBr3)2
Alex-ID
agm005684983
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
606.20
ų
Cell a
7.2029
Å
Cell b
9.4529
Å
Cell c
9.4529
Å
α angle
104.55
°
β angle
98.11
°
γ angle
98.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(AuBr3)2
In
2.00 · 11.1%
Au
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.3287
eV/atom
Corrected total energy
-44.6390
eV
Raw total energy
-44.6390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
10.6521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1905_spg15

Decomposition

AuBr AuBr3 InBr3

Computed at

2023-07-06 12:46:18.541043

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: agm005684983).

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 agm005684983
data_agm005684983
_cell_length_a     7.20291
_cell_length_b     9.45286
_cell_length_c     9.45286
_cell_angle_alpha  104.55322
_cell_angle_beta   98.10766
_cell_angle_gamma  98.10765
_cell_volume       606.20049
_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
  In1 In 0.25000 0.91113 0.08887 1.00000
  In2 In 0.75000 0.08887 0.91113 1.00000
  Au1 Au 0.21009 0.38268 0.37139 1.00000
  Au2 Au 0.28991 0.62861 0.61732 1.00000
  Au3 Au 0.78991 0.61732 0.62861 1.00000
  Au4 Au 0.71009 0.37139 0.38268 1.00000
  Br1 Br 0.45462 0.27682 0.50680 1.00000
  Br2 Br 0.04538 0.49320 0.72318 1.00000
  Br3 Br 0.54538 0.72318 0.49320 1.00000
  Br4 Br 0.95462 0.50680 0.27682 1.00000
  Br5 Br 0.88264 0.07320 0.67192 1.00000
  Br6 Br 0.61736 0.32808 0.92680 1.00000
  Br7 Br 0.11736 0.92680 0.32808 1.00000
  Br8 Br 0.38264 0.67192 0.07320 1.00000
  Br9 Br 0.14978 0.18942 0.08304 1.00000
  Br10 Br 0.35022 0.91696 0.81058 1.00000
  Br11 Br 0.85022 0.81058 0.91696 1.00000
  Br12 Br 0.64978 0.08304 0.18942 1.00000
Get direct link