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HAuS6

Alexandria ALEX

Alex-ID: agm005815134 · Space group: P-1 (#2)

Basic Information

Formula
HAuS6
Alex-ID
agm005815134
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
235.25
ų
Cell a
9.4453
Å
Cell b
10.3514
Å
Cell c
6.5074
Å
α angle
84.40
°
β angle
43.66
°
γ angle
49.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HAuS6
H
1.00 · 12.5%
Au
1.00 · 12.5%
S
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.4436
eV/atom
Corrected total energy
-34.8305
eV
Raw total energy
-30.8497
eV

Electronic Structure

Indirect band gap
1.5532
eV
Direct band gap
1.8553
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_618_spg2

Decomposition

AuS13 H2S5 AuS

Computed at

2023-07-10 05:39:39.222712

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: agm005815134).

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 agm005815134
data_agm005815134
_cell_length_a     9.44526
_cell_length_b     10.35136
_cell_length_c     6.50737
_cell_angle_alpha  84.39797
_cell_angle_beta   43.65627
_cell_angle_gamma  49.48300
_cell_volume       235.25084
_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
  H1 H 1.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  S1 S 0.18210 0.83824 0.62071 1.00000
  S2 S 0.41877 0.21726 0.81174 1.00000
  S3 S 0.05832 0.46396 0.61005 1.00000
  S4 S 0.58123 0.78274 0.18826 1.00000
  S5 S 0.81790 0.16176 0.37929 1.00000
  S6 S 0.94168 0.53604 0.38995 1.00000
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