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AgAuS5

Alexandria ALEX

Alex-ID: agm005756578 · Space group: C2/c (#15)

Basic Information

Formula
AgAuS5
Alex-ID
agm005756578
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
359.79
ų
Cell a
5.8384
Å
Cell b
5.8384
Å
Cell c
12.6149
Å
α angle
107.16
°
β angle
107.16
°
γ angle
106.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgAuS5
Ag
2.00 · 14.3%
Au
2.00 · 14.3%
S
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.3512
eV/atom
Corrected total energy
-58.4487
eV
Raw total energy
-51.8141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0569
eV
DOS at Fermi level
8.1832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1244_spg15

Decomposition

AgS9 AuS AgS2

Computed at

2023-07-15 06:04:21.783257

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: agm005756578).

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 agm005756578
data_agm005756578
_cell_length_a     5.83838
_cell_length_b     5.83838
_cell_length_c     12.61489
_cell_angle_alpha  107.16101
_cell_angle_beta   107.16101
_cell_angle_gamma  106.14660
_cell_volume       359.79491
_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
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.68791 0.31209 0.75000 1.00000
  Au2 Au 0.31209 0.68791 0.25000 1.00000
  S1 S 0.15245 0.32957 0.72294 1.00000
  S2 S 0.53051 0.83554 0.46357 1.00000
  S3 S 0.32957 0.15245 0.22294 1.00000
  S4 S 0.28612 0.71388 0.75000 1.00000
  S5 S 0.16446 0.46949 0.03643 1.00000
  S6 S 0.83554 0.53051 0.96357 1.00000
  S7 S 0.71388 0.28612 0.25000 1.00000
  S8 S 0.67043 0.84755 0.77706 1.00000
  S9 S 0.46949 0.16446 0.53643 1.00000
  S10 S 0.84755 0.67043 0.27706 1.00000
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