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Au3SI

Alexandria ALEX

Alex-ID: agm002183261 · Space group: P1 (#1)

Basic Information

Formula
Au3SI
Alex-ID
agm002183261
Elements
3
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
146.81
ų
Cell a
6.4918
Å
Cell b
5.3453
Å
Cell c
4.6601
Å
α angle
109.85
°
β angle
76.70
°
γ angle
101.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au3SI
I
1.00 · 20.0%
S
1.00 · 20.0%
Au
3.00 · 60.0%

Energy & Stability

Energy above hull
0.1442
eV/atom
Formation energy
-0.0565
eV/atom
Corrected total energy
-15.7920
eV
Raw total energy
-15.1285
eV

Electronic Structure

Indirect band gap
0.2231
eV
Direct band gap
0.4012
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_896_spg1

Decomposition

Au2S AuI

Computed at

2018-05-26 10:11:36

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: agm002183261).

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 agm002183261
data_agm002183261
_cell_length_a     6.49179
_cell_length_b     5.34526
_cell_length_c     4.66008
_cell_angle_alpha  109.85414
_cell_angle_beta   76.69956
_cell_angle_gamma  101.23503
_cell_volume       146.80698
_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
  I1 I 0.43077 0.60855 0.86189 1.00000
  S1 S 0.01864 0.03296 0.43567 1.00000
  Au1 Au 0.89544 0.02087 0.96687 1.00000
  Au2 Au 0.92089 0.57199 0.17376 1.00000
  Au3 Au 0.73425 0.29962 0.62981 1.00000
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