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Au4S8I

Alexandria ALEX

Alex-ID: agm097643142 · Space group: P1 (#1)

Basic Information

Formula
Au4S8I
Alex-ID
agm097643142
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
406.51
ų
Cell a
7.1414
Å
Cell b
9.2227
Å
Cell c
7.1034
Å
α angle
74.33
°
β angle
99.43
°
γ angle
115.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au4S8I
Au
4.00 · 30.8%
S
8.00 · 61.5%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.2867
eV/atom
Corrected total energy
-51.4058
eV
Raw total energy
-46.0982
eV

Electronic Structure

Indirect band gap
0.2708
eV
Direct band gap
0.4380
eV
DOS at Fermi level
1.1464
Total magnetisation
1.0480
μB

Additional Information

Prototype ID

AB4C8_1393_spg1

Decomposition

S5I3 AuS S8I

Computed at

2025-06-22 16:40:29

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: agm097643142).

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 agm097643142
data_agm097643142
_cell_length_a     7.14137
_cell_length_b     9.22266
_cell_length_c     7.10341
_cell_angle_alpha  74.33007
_cell_angle_beta   99.43429
_cell_angle_gamma  115.33330
_cell_volume       406.51200
_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 0.21262 0.90903 0.87891 1.00000
  Au2 Au 0.94148 0.51159 0.08384 1.00000
  Au3 Au 0.94462 0.53132 0.57254 1.00000
  Au4 Au 0.04191 0.93331 0.44624 1.00000
  S1 S 0.99625 0.26642 0.15669 1.00000
  S2 S 0.17646 0.61417 0.34125 1.00000
  S3 S 0.63906 0.67156 0.77616 1.00000
  S4 S 0.35582 0.13783 0.32966 1.00000
  S5 S 0.69190 0.81480 0.51188 1.00000
  S6 S 0.30348 0.34519 0.25312 1.00000
  S7 S 0.70167 0.44546 0.80244 1.00000
  S8 S 0.88600 0.76146 0.00036 1.00000
  I1 I 0.60872 0.05785 0.84690 1.00000
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