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AuS4

Alexandria ALEX

Alex-ID: agm005543988 · Space group: P2_1/c (#14)

Basic Information

Formula
AuS4
Alex-ID
agm005543988
Elements
2
Sites
10
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
284.16
ų
Cell a
3.9008
Å
Cell b
8.2566
Å
Cell c
8.9040
Å
α angle
82.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuS4
Au
2.00 · 20.0%
S
8.00 · 80.0%

Energy & Stability

Energy above hull
0.2249
eV/atom
Formation energy
-0.2606
eV/atom
Corrected total energy
-42.1805
eV
Raw total energy
-36.8729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.6525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_769_spg14

Decomposition

AuS AuS13

Computed at

2023-05-29 03:28:09.832725

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: agm005543988).

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 agm005543988
data_agm005543988
_cell_length_a     3.90077
_cell_length_b     8.25660
_cell_length_c     8.90403
_cell_angle_alpha  82.25799
_cell_angle_beta   89.99584
_cell_angle_gamma  89.99545
_cell_volume       284.15939
_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 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  S1 S 0.91157 0.67274 0.66611 1.00000
  S2 S 0.41158 0.82728 0.33389 1.00000
  S3 S 0.08843 0.32726 0.33389 1.00000
  S4 S 0.58842 0.17272 0.66611 1.00000
  S5 S 0.52516 0.53107 0.73767 1.00000
  S6 S 0.02514 0.96895 0.26234 1.00000
  S7 S 0.47484 0.46893 0.26233 1.00000
  S8 S 0.97486 0.03105 0.73766 1.00000
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