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AlAu2S9

Alexandria ALEX

Alex-ID: agm102018204 · Space group: P1 (#1)

Basic Information

Formula
AlAu2S9
Alex-ID
agm102018204
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
369.32
ų
Cell a
5.5667
Å
Cell b
8.9790
Å
Cell c
8.0132
Å
α angle
111.60
°
β angle
93.31
°
γ angle
94.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlAu2S9
Al
1.00 · 8.3%
Au
2.00 · 16.7%
S
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1472
eV/atom
Formation energy
-0.5409
eV/atom
Corrected total energy
-53.9376
eV
Raw total energy
-47.9665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_993_spg1

Decomposition

AuS13 AlAuS2 AuS

Computed at

2025-05-22 01:57:20

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: agm102018204).

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 agm102018204
data_agm102018204
_cell_length_a     5.56668
_cell_length_b     8.97902
_cell_length_c     8.01316
_cell_angle_alpha  111.59842
_cell_angle_beta   93.31444
_cell_angle_gamma  94.89695
_cell_volume       369.31765
_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
  Al1 Al 0.97572 0.03938 0.06963 1.00000
  Au1 Au 0.11599 0.12160 0.65690 1.00000
  Au2 Au 0.00092 0.65731 0.40097 1.00000
  S1 S 0.72768 0.11598 0.88089 1.00000
  S2 S 0.16061 0.37568 0.89355 1.00000
  S3 S 0.90746 0.40111 0.39369 1.00000
  S4 S 0.26067 0.86811 0.95127 1.00000
  S5 S 0.76356 0.92285 0.22722 1.00000
  S6 S 0.43559 0.93603 0.76925 1.00000
  S7 S 0.37701 0.37777 0.10112 1.00000
  S8 S 0.07868 0.90383 0.37577 1.00000
  S9 S 0.19612 0.28037 0.27973 1.00000
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