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As2AuS6

Alexandria ALEX

Alex-ID: agm097797281 · Space group: P1 (#1)

Basic Information

Formula
As2AuS6
Alex-ID
agm097797281
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
250.31
ų
Cell a
5.0748
Å
Cell b
5.7242
Å
Cell c
8.7726
Å
α angle
88.39
°
β angle
90.12
°
γ angle
100.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2AuS6
As
2.00 · 22.2%
Au
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-0.4085
eV/atom
Corrected total energy
-41.0173
eV
Raw total energy
-37.0366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4426_spg12

Decomposition

AsS2 AsS11 AuS

Computed at

2025-04-07 06:46:40

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: agm097797281).

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 agm097797281
data_agm097797281
_cell_length_a     5.07482
_cell_length_b     5.72417
_cell_length_c     8.77258
_cell_angle_alpha  88.38874
_cell_angle_beta   90.11657
_cell_angle_gamma  100.69377
_cell_volume       250.31014
_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
  As1 As 0.26384 0.90492 0.91514 1.00000
  As2 As 0.14896 0.94440 0.48890 1.00000
  Au1 Au 0.52039 0.39045 0.20508 1.00000
  S1 S 0.64416 0.73043 0.03627 1.00000
  S2 S 0.05723 0.52269 0.47340 1.00000
  S3 S 0.03689 0.43898 0.25070 1.00000
  S4 S 0.88072 0.62256 0.86948 1.00000
  S5 S 0.48613 0.00894 0.32267 1.00000
  S6 S 0.46167 0.93663 0.68837 1.00000
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