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Au4I3Br2

Alexandria ALEX

Alex-ID: agm005642718 · Space group: C2/c (#15)

Basic Information

Formula
Au4I3Br2
Alex-ID
agm005642718
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
745.06
ų
Cell a
16.1495
Å
Cell b
8.5568
Å
Cell c
8.5568
Å
α angle
58.36
°
β angle
125.96
°
γ angle
125.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au4I3Br2
Au
8.00 · 44.4%
I
6.00 · 33.3%
Br
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.0117
eV/atom
Corrected total energy
-42.4220
eV
Raw total energy
-42.4220
eV

Electronic Structure

Indirect band gap
0.0427
eV
Direct band gap
0.2149
eV
DOS at Fermi level
7.7394
Total magnetisation
-1.6512
μB

Additional Information

Prototype ID

A2B3C4_732_spg15

Decomposition

AuI AuBr3 AuBr

Computed at

2023-06-27 00:37:32.644834

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: agm005642718).

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 agm005642718
data_agm005642718
_cell_length_a     16.14950
_cell_length_b     8.55680
_cell_length_c     8.55680
_cell_angle_alpha  58.36456
_cell_angle_beta   125.95633
_cell_angle_gamma  125.95628
_cell_volume       745.05650
_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 0.30880 0.92287 0.39921 1.00000
  Au2 Au 0.19120 0.60079 0.07713 1.00000
  Au3 Au 0.69120 0.07713 0.60079 1.00000
  Au4 Au 0.80880 0.39921 0.92287 1.00000
  Au5 Au 0.95577 0.12558 0.42755 1.00000
  Au6 Au 0.54423 0.57245 0.87442 1.00000
  Au7 Au 0.04423 0.87442 0.57245 1.00000
  Au8 Au 0.45577 0.42755 0.12558 1.00000
  I1 I 0.94970 0.02058 0.16214 1.00000
  I2 I 0.55030 0.83786 0.97942 1.00000
  I3 I 0.05030 0.97942 0.83786 1.00000
  I4 I 0.44970 0.16214 0.02058 1.00000
  I5 I 0.25000 0.55480 0.44520 1.00000
  I6 I 0.75000 0.44520 0.55480 1.00000
  Br1 Br 0.36409 0.27149 0.36216 1.00000
  Br2 Br 0.13591 0.63784 0.72851 1.00000
  Br3 Br 0.63591 0.72851 0.63784 1.00000
  Br4 Br 0.86409 0.36216 0.27149 1.00000
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