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Ag3AuS2

Alexandria ALEX

Alex-ID: agm003200726 · Space group: R32 (#155)

Basic Information

Formula
Ag3AuS2
Alex-ID
agm003200726
Elements
3
Sites
6
Space group
R32 (#155)
Crystal system
trigonal
Volume
147.86
ų
Cell a
5.2878
Å
Cell b
5.2936
Å
Cell c
5.3030
Å
α angle
92.79
°
β angle
87.12
°
γ angle
87.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3AuS2
Ag
3.00 · 50.0%
Au
1.00 · 16.7%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.2818
eV/atom
Corrected total energy
-21.7767
eV
Raw total energy
-20.4498
eV

Electronic Structure

Indirect band gap
1.1727
eV
Direct band gap
1.4353
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_37_spg166

Decomposition

Ag2S AgAuS

Computed at

2021-12-03 05:54:26.098345

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: agm003200726).

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 agm003200726
data_agm003200726
_cell_length_a     5.28778
_cell_length_b     5.29364
_cell_length_c     5.30300
_cell_angle_alpha  92.79099
_cell_angle_beta   87.11941
_cell_angle_gamma  87.02324
_cell_volume       147.85569
_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 0.75421 0.66657 0.08653 1.00000
  Ag2 Ag 0.35407 0.06557 0.28908 1.00000
  Ag3 Ag 0.95374 0.26693 0.68748 1.00000
  Au1 Au 0.35440 0.66702 0.68736 1.00000
  S1 S 0.08846 0.93332 0.95407 1.00000
  S2 S 0.62011 0.40060 0.42049 1.00000
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