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Au2BrCl3

Alexandria ALEX

Alex-ID: agm045277448 · Space group: P-1 (#2)

Basic Information

Formula
Au2BrCl3
Alex-ID
agm045277448
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
409.13
ų
Cell a
4.6060
Å
Cell b
7.8907
Å
Cell c
12.2520
Å
α angle
94.88
°
β angle
86.87
°
γ angle
67.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au2BrCl3
Au
4.00 · 33.3%
Br
2.00 · 16.7%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.4914
eV/atom
Corrected total energy
-29.8756
eV
Raw total energy
-29.8756
eV

Electronic Structure

Indirect band gap
0.4460
eV
Direct band gap
0.6197
eV
DOS at Fermi level
0.1456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6395_spg2

Decomposition

AuBr2Cl AuCl2 AuCl

Computed at

2025-01-04 03:49:15

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: agm045277448).

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 agm045277448
data_agm045277448
_cell_length_a     4.60596
_cell_length_b     7.89067
_cell_length_c     12.25199
_cell_angle_alpha  94.88034
_cell_angle_beta   86.86970
_cell_angle_gamma  67.85552
_cell_volume       409.12963
_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 0.00068 0.50020 0.00002 1.00000
  Au2 Au 0.99934 0.49980 0.49996 1.00000
  Au3 Au 0.99947 0.99978 0.50001 1.00000
  Au4 Au 0.50059 0.00018 0.00000 1.00000
  Br1 Br 0.18468 0.69119 0.39068 1.00000
  Br2 Br 0.81409 0.30843 0.60931 1.00000
  Cl1 Cl 0.64576 0.19400 0.11827 1.00000
  Cl2 Cl 0.35531 0.80635 0.88176 1.00000
  Cl3 Cl 0.74019 0.91046 0.63730 1.00000
  Cl4 Cl 0.25864 0.08918 0.36268 1.00000
  Cl5 Cl 0.28828 0.23374 0.88609 1.00000
  Cl6 Cl 0.71298 0.76669 0.11393 1.00000
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