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Al4Au8S

Alexandria ALEX

Alex-ID: agm098143231 · Space group: P1 (#1)

Basic Information

Formula
Al4Au8S
Alex-ID
agm098143231
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
243.07
ų
Cell a
3.4415
Å
Cell b
8.4934
Å
Cell c
9.3766
Å
α angle
62.48
°
β angle
89.90
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Au8S
Al
4.00 · 30.8%
Au
8.00 · 61.5%
S
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
-0.3109
eV/atom
Corrected total energy
-49.3702
eV
Raw total energy
-48.7067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0989
eV
DOS at Fermi level
3.3663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1676_spg1

Decomposition

AlAu2 Al3Au8 Al2S3

Computed at

2025-06-02 07:53:41

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: agm098143231).

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 agm098143231
data_agm098143231
_cell_length_a     3.44151
_cell_length_b     8.49343
_cell_length_c     9.37656
_cell_angle_alpha  62.48451
_cell_angle_beta   89.89806
_cell_angle_gamma  90.12905
_cell_volume       243.07471
_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 0.72307 0.03595 0.90036 1.00000
  Al2 Al 0.73026 0.53420 0.03206 1.00000
  Al3 Al 0.23555 0.51132 0.45732 1.00000
  Al4 Al 0.23426 0.00896 0.43434 1.00000
  Au1 Au 0.23116 0.25956 0.11995 1.00000
  Au2 Au 0.73863 0.67556 0.22375 1.00000
  Au3 Au 0.23055 0.56485 0.81050 1.00000
  Au4 Au 0.23006 0.15687 0.63095 1.00000
  Au5 Au 0.73339 0.75386 0.49363 1.00000
  Au6 Au 0.73082 0.29335 0.35011 1.00000
  Au7 Au 0.73051 0.37418 0.71151 1.00000
  Au8 Au 0.73080 0.85240 0.75426 1.00000
  S1 S 0.22093 0.97893 0.08128 1.00000
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