Navigation

HEAS Data Platform · Materials Science Database

GaAu2S9

Alexandria ALEX

Alex-ID: agm101656247 · Space group: P1 (#1)

Basic Information

Formula
GaAu2S9
Alex-ID
agm101656247
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
304.81
ų
Cell a
4.8996
Å
Cell b
8.8742
Å
Cell c
7.8317
Å
α angle
112.89
°
β angle
76.42
°
γ angle
96.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaAu2S9
Ga
1.00 · 8.3%
Au
2.00 · 16.7%
S
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-0.4511
eV/atom
Corrected total energy
-52.1440
eV
Raw total energy
-46.1728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_926_spg1

Decomposition

AuS Ga2S3 AuS13

Computed at

2025-05-21 10:52:20

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: agm101656247).

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 agm101656247
data_agm101656247
_cell_length_a     4.89956
_cell_length_b     8.87423
_cell_length_c     7.83173
_cell_angle_alpha  112.89481
_cell_angle_beta   76.41944
_cell_angle_gamma  96.63981
_cell_volume       304.81338
_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
  Ga1 Ga 0.03097 0.04550 0.14725 1.00000
  Au1 Au 0.08788 0.53851 0.76437 1.00000
  Au2 Au 0.09171 0.51328 0.25785 1.00000
  S1 S 0.18389 0.06295 0.72663 1.00000
  S2 S 0.77578 0.83857 0.45670 1.00000
  S3 S 0.85696 0.43634 0.50987 1.00000
  S4 S 0.84206 0.18025 0.45719 1.00000
  S5 S 0.39174 0.85736 0.14293 1.00000
  S6 S 0.30138 0.19527 0.98199 1.00000
  S7 S 0.38452 0.83042 0.59406 1.00000
  S8 S 0.32285 0.60148 0.01108 1.00000
  S9 S 0.73024 0.90007 0.95008 1.00000
Get direct link