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Au(S3F)2

Alexandria ALEX

Alex-ID: agm005672839 · Space group: C2/c (#15)

Basic Information

Formula
Au(S3F)2
Alex-ID
agm005672839
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
490.68
ų
Cell a
10.9373
Å
Cell b
5.6891
Å
Cell c
10.9373
Å
α angle
59.49
°
β angle
85.34
°
γ angle
59.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au(S3F)2
Au
2.00 · 11.1%
S
12.00 · 66.7%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2162
eV/atom
Formation energy
-0.7400
eV/atom
Corrected total energy
-75.0865
eV
Raw total energy
-67.1250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
5.9549
Total magnetisation
1.6243
μB

Additional Information

Prototype ID

AB2C6_2235_spg15

Decomposition

AuS13 SF4 AuS

Computed at

2023-07-07 04:04:20.588942

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: agm005672839).

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 agm005672839
data_agm005672839
_cell_length_a     10.93734
_cell_length_b     5.68915
_cell_length_c     10.93734
_cell_angle_alpha  59.49078
_cell_angle_beta   85.33690
_cell_angle_gamma  59.49077
_cell_volume       490.68096
_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 0.87436 0.75000 0.12564 1.00000
  Au2 Au 0.12564 0.25000 0.87436 1.00000
  S1 S 0.46883 0.51224 0.59803 1.00000
  S2 S 0.40197 0.98776 0.53117 1.00000
  S3 S 0.53117 0.48776 0.40197 1.00000
  S4 S 0.59803 0.01224 0.46883 1.00000
  S5 S 0.02836 0.03908 0.57549 1.00000
  S6 S 0.42451 0.46092 0.97164 1.00000
  S7 S 0.97164 0.96092 0.42451 1.00000
  S8 S 0.57549 0.53908 0.02836 1.00000
  S9 S 0.23905 0.69237 0.02186 1.00000
  S10 S 0.97814 0.80763 0.76095 1.00000
  S11 S 0.76095 0.30763 0.97814 1.00000
  S12 S 0.02186 0.19237 0.23905 1.00000
  F1 F 0.40641 0.89195 0.28572 1.00000
  F2 F 0.71428 0.60805 0.59359 1.00000
  F3 F 0.59359 0.10805 0.71428 1.00000
  F4 F 0.28572 0.39195 0.40641 1.00000
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