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Au4S8Cl

Alexandria ALEX

Alex-ID: agm097440313 · Space group: P-1 (#2)

Basic Information

Formula
Au4S8Cl
Alex-ID
agm097440313
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
368.29
ų
Cell a
5.1875
Å
Cell b
10.6239
Å
Cell c
6.7575
Å
α angle
86.13
°
β angle
91.51
°
γ angle
97.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au4S8Cl
Au
4.00 · 30.8%
S
8.00 · 61.5%
Cl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.3538
eV/atom
Corrected total energy
-51.9824
eV
Raw total energy
-46.6747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1397_spg2

Decomposition

AuS AuS13 SCl

Computed at

2025-06-19 11:16:11

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: agm097440313).

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 agm097440313
data_agm097440313
_cell_length_a     5.18746
_cell_length_b     10.62395
_cell_length_c     6.75754
_cell_angle_alpha  86.12638
_cell_angle_beta   91.51493
_cell_angle_gamma  97.55088
_cell_volume       368.28598
_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 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.00000 0.50000 0.50000 1.00000
  Au4 Au 0.00000 0.00000 0.50000 1.00000
  S1 S 0.99139 0.21210 0.08123 1.00000
  S2 S 0.29194 0.47176 0.26079 1.00000
  S3 S 0.66178 0.73872 0.77324 1.00000
  S4 S 0.35344 0.15967 0.49038 1.00000
  S5 S 0.64656 0.84033 0.50962 1.00000
  S6 S 0.33822 0.26128 0.22676 1.00000
  S7 S 0.70806 0.52824 0.73921 1.00000
  S8 S 0.00861 0.78790 0.91877 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
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