Navigation

HEAS Data Platform · Materials Science Database

Au(S3Br)2

Alexandria ALEX

Alex-ID: agm005671109 · Space group: C2/c (#15)

Basic Information

Formula
Au(S3Br)2
Alex-ID
agm005671109
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
636.60
ų
Cell a
12.3552
Å
Cell b
6.4973
Å
Cell c
12.3552
Å
α angle
55.04
°
β angle
82.49
°
γ angle
55.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au(S3Br)2
Au
2.00 · 11.1%
S
12.00 · 66.7%
Br
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2068
eV/atom
Formation energy
-0.2395
eV/atom
Corrected total energy
-67.0872
eV
Raw total energy
-59.1257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0701
eV
DOS at Fermi level
6.1226
Total magnetisation
5.9426
μB

Additional Information

Prototype ID

AB2C6_3209_spg15

Decomposition

AuS2Br S5Br2 S8Br

Computed at

2023-07-09 18:31:42.071778

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: agm005671109).

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 agm005671109
data_agm005671109
_cell_length_a     12.35524
_cell_length_b     6.49728
_cell_length_c     12.35524
_cell_angle_alpha  55.03726
_cell_angle_beta   82.49372
_cell_angle_gamma  55.03725
_cell_volume       636.60145
_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 0.91175 0.75000 0.08825 1.00000
  Au2 Au 0.08825 0.25000 0.91175 1.00000
  S1 S 0.35475 0.64271 0.60950 1.00000
  S2 S 0.39050 0.85729 0.64525 1.00000
  S3 S 0.64525 0.35729 0.39050 1.00000
  S4 S 0.60950 0.14271 0.35475 1.00000
  S5 S 0.00863 0.98158 0.67593 1.00000
  S6 S 0.32407 0.51842 0.99137 1.00000
  S7 S 0.99137 0.01842 0.32407 1.00000
  S8 S 0.67593 0.48158 0.00863 1.00000
  S9 S 0.24482 0.71409 0.08663 1.00000
  S10 S 0.91337 0.78591 0.75518 1.00000
  S11 S 0.75518 0.28591 0.91337 1.00000
  S12 S 0.08663 0.21409 0.24482 1.00000
  Br1 Br 0.47839 0.94662 0.18738 1.00000
  Br2 Br 0.81262 0.55338 0.52161 1.00000
  Br3 Br 0.52161 0.05338 0.81262 1.00000
  Br4 Br 0.18738 0.44662 0.47839 1.00000
Get direct link