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Au6IBr8

Alexandria ALEX

Alex-ID: agm072889404 · Space group: P-1 (#2)

Basic Information

Formula
Au6IBr8
Alex-ID
agm072889404
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
583.10
ų
Cell a
8.4895
Å
Cell b
8.7128
Å
Cell c
8.7456
Å
α angle
85.53
°
β angle
65.13
°
γ angle
92.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au6IBr8
Au
6.00 · 40.0%
I
1.00 · 6.7%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.0716
eV/atom
Corrected total energy
-35.6715
eV
Raw total energy
-35.6715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_603_spg2

Decomposition

AuI AuBr3 AuBr

Computed at

2024-10-05 15:02:36.937011

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: agm072889404).

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 agm072889404
data_agm072889404
_cell_length_a     8.48951
_cell_length_b     8.71278
_cell_length_c     8.74556
_cell_angle_alpha  85.52606
_cell_angle_beta   65.12984
_cell_angle_gamma  92.41111
_cell_volume       583.09817
_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 0.28245 0.35181 0.46251 1.00000
  Au2 Au 0.55930 0.03527 0.76107 1.00000
  Au3 Au 0.46612 0.64586 0.28319 1.00000
  Au4 Au 0.71750 0.64815 0.53747 1.00000
  Au5 Au 0.44072 0.96476 0.23893 1.00000
  Au6 Au 0.53393 0.35420 0.71678 1.00000
  I1 I 0.99998 1.00000 0.00002 1.00000
  Br1 Br 0.29408 0.89960 0.75899 1.00000
  Br2 Br 0.70587 0.10039 0.24108 1.00000
  Br3 Br 0.70891 0.76305 0.78441 1.00000
  Br4 Br 0.20719 0.75860 0.27219 1.00000
  Br5 Br 0.25395 0.44091 0.73222 1.00000
  Br6 Br 0.29111 0.23692 0.21558 1.00000
  Br7 Br 0.79282 0.24139 0.72787 1.00000
  Br8 Br 0.74606 0.55910 0.26770 1.00000
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