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AuBr8Cl5

Alexandria ALEX

Alex-ID: agm006118006 · Space group: I-4 (#82)

Basic Information

Formula
AuBr8Cl5
Alex-ID
agm006118006
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
635.91
ų
Cell a
9.6539
Å
Cell b
9.6597
Å
Cell c
9.6579
Å
α angle
128.31
°
β angle
100.96
°
γ angle
100.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuBr8Cl5
Au
1.00 · 7.1%
Br
8.00 · 57.1%
Cl
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.1926
eV/atom
Corrected total energy
-25.6254
eV
Raw total energy
-25.6254
eV

Electronic Structure

Indirect band gap
0.3158
eV
Direct band gap
0.3320
eV
DOS at Fermi level
5.2238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_141_spg82

Decomposition

BrCl AuCl3 Br

Computed at

2023-08-13 15:55:19.287640

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: agm006118006).

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 agm006118006
data_agm006118006
_cell_length_a     9.65394
_cell_length_b     9.65966
_cell_length_c     9.65790
_cell_angle_alpha  128.31452
_cell_angle_beta   100.95879
_cell_angle_gamma  100.95999
_cell_volume       635.90575
_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 0.50004 0.75013 0.25015 1.00000
  Br1 Br 0.34764 0.56453 0.30096 1.00000
  Br2 Br 0.73664 0.78332 0.43567 1.00000
  Br3 Br 0.95537 0.43670 0.17326 1.00000
  Br4 Br 0.73665 0.51844 0.56294 1.00000
  Br5 Br 0.26323 0.82636 0.78189 1.00000
  Br6 Br 0.26345 0.69903 0.04670 1.00000
  Br7 Br 0.65241 0.95340 0.21699 1.00000
  Br8 Br 0.04462 0.21792 0.48129 1.00000
  Cl1 Cl 0.51874 0.51293 0.60040 1.00000
  Cl2 Cl 0.08772 0.00607 0.48737 1.00000
  Cl3 Cl 0.48118 0.08166 0.99427 1.00000
  Cl4 Cl 0.99994 0.49982 0.49982 1.00000
  Cl5 Cl 0.91239 0.39968 0.91827 1.00000
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