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Au3SI

Alexandria ALEX

Alex-ID: agm002183262 · Space group: P2_1 (#4)

Basic Information

Formula
Au3SI
Alex-ID
agm002183262
Elements
3
Sites
10
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
297.67
ų
Cell a
4.6397
Å
Cell b
8.7105
Å
Cell c
7.3787
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au3SI
I
2.00 · 20.0%
S
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-0.1140
eV/atom
Corrected total energy
-32.1595
eV
Raw total energy
-30.8325
eV

Electronic Structure

Indirect band gap
0.9388
eV
Direct band gap
0.9388
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_323_spg4

Decomposition

Au2S AuI

Computed at

2018-06-10 10:04:27

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: agm002183262).

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 agm002183262
data_agm002183262
_cell_length_a     4.63973
_cell_length_b     8.71053
_cell_length_c     7.37866
_cell_angle_alpha  90.00021
_cell_angle_beta   89.99913
_cell_angle_gamma  93.42531
_cell_volume       297.67261
_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 0.73684 0.89665 0.00223 1.00000
  I2 I 0.26316 0.60335 0.50223 1.00000
  S1 S 0.48605 0.08176 0.47241 1.00000
  S2 S 0.51396 0.41824 0.97242 1.00000
  Au1 Au 0.00515 0.77366 0.73403 1.00000
  Au2 Au 0.50074 0.24589 0.72841 1.00000
  Au3 Au 0.49926 0.25411 0.22841 1.00000
  Au4 Au 0.99485 0.72634 0.23403 1.00000
  Au5 Au 0.98670 0.09333 0.56292 1.00000
  Au6 Au 0.01330 0.40667 0.06292 1.00000
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