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Si3As2Au

Alexandria ALEX

Alex-ID: agm002240809 · Space group: P1 (#1)

Basic Information

Formula
Si3As2Au
Alex-ID
agm002240809
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
244.90
ų
Cell a
5.0722
Å
Cell b
5.9430
Å
Cell c
8.4964
Å
α angle
93.27
°
β angle
94.54
°
γ angle
105.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3As2Au
As
4.00 · 33.3%
Au
2.00 · 16.7%
Si
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
0.0312
eV/atom
Corrected total energy
-57.3171
eV
Raw total energy
-57.3171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1660
eV
DOS at Fermi level
3.1272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_75_spg1

Decomposition

SiAs SiAu

Computed at

2018-07-23 06:18:24

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: agm002240809).

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 agm002240809
data_agm002240809
_cell_length_a     5.07216
_cell_length_b     5.94297
_cell_length_c     8.49640
_cell_angle_alpha  93.27175
_cell_angle_beta   94.53532
_cell_angle_gamma  105.74699
_cell_volume       244.90464
_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
  As1 As 0.19980 0.13441 0.48420 1.00000
  As2 As 0.28382 0.39914 0.87505 1.00000
  As3 As 0.48647 0.69704 0.31403 1.00000
  As4 As 0.78404 0.26829 0.16314 1.00000
  Au1 Au 0.85045 0.70829 0.56698 1.00000
  Au2 Au 0.99061 0.96890 0.00218 1.00000
  Si1 Si 0.65558 0.59856 0.06801 1.00000
  Si2 Si 0.20307 0.76896 0.80165 1.00000
  Si3 Si 0.66733 0.96491 0.75482 1.00000
  Si4 Si 0.58536 0.32673 0.67614 1.00000
  Si5 Si 0.34688 0.02802 0.23295 1.00000
  Si6 Si 0.05904 0.46247 0.39853 1.00000
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