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AuS11

Alexandria ALEX

Alex-ID: agm039908360 · Space group: P1 (#1)

Basic Information

Formula
AuS11
Alex-ID
agm039908360
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
444.73
ų
Cell a
7.4855
Å
Cell b
7.2121
Å
Cell c
9.1879
Å
α angle
95.61
°
β angle
92.10
°
γ angle
64.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuS11
Au
1.00 · 8.3%
S
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.5113
eV/atom
Corrected total energy
-54.8153
eV
Raw total energy
-47.5172
eV

Electronic Structure

Indirect band gap
0.5007
eV
Direct band gap
0.6714
eV
DOS at Fermi level
-0.1277
Total magnetisation
0.9908
μB

Additional Information

Prototype ID

AB11_135_spg1

Decomposition

AuS AuS13

Computed at

2025-01-01 14:31:32.841789

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: agm039908360).

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 agm039908360
data_agm039908360
_cell_length_a     7.48551
_cell_length_b     7.21212
_cell_length_c     9.18792
_cell_angle_alpha  95.60853
_cell_angle_beta   92.09597
_cell_angle_gamma  64.27843
_cell_volume       444.72507
_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
  Au1 Au 0.14272 0.97783 0.99762 1.00000
  S1 S 0.86964 0.94486 0.89737 1.00000
  S2 S 0.67756 0.94833 0.57291 1.00000
  S3 S 0.40360 0.02114 0.10782 1.00000
  S4 S 0.17888 0.31791 0.41373 1.00000
  S5 S 0.68378 0.55040 0.35350 1.00000
  S6 S 0.94515 0.43814 0.82811 1.00000
  S7 S 0.57200 0.72761 0.54787 1.00000
  S8 S 0.92045 0.27816 0.39924 1.00000
  S9 S 0.27656 0.31769 0.20663 1.00000
  S10 S 0.94572 0.83794 0.68388 1.00000
  S11 S 0.88393 0.63998 0.99133 1.00000
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