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In3SiAu8

Alexandria ALEX

Alex-ID: agm005964564 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
In3SiAu8
Alex-ID
agm005964564
Elements
3
Sites
24
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
482.44
ų
Cell a
6.6786
Å
Cell b
9.1330
Å
Cell c
9.1330
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3SiAu8
In
6.00 · 25.0%
Si
2.00 · 8.3%
Au
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.0885
eV/atom
Corrected total energy
-82.0248
eV
Raw total energy
-82.0248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_455_spg186

Decomposition

InAu2 In3Au10 SiAu

Computed at

2023-09-12 16:18:47

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: agm005964564).

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 agm005964564
data_agm005964564
_cell_length_a     6.67856
_cell_length_b     9.13300
_cell_length_c     9.13299
_cell_angle_alpha  120.00004
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       482.43591
_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
  In1 In 0.76385 0.64631 0.82315 1.00000
  In2 In 0.76384 0.17685 0.35369 1.00000
  In3 In 0.76385 0.17685 0.82315 1.00000
  In4 In 0.26385 0.35369 0.17685 1.00000
  In5 In 0.26384 0.82315 0.64631 1.00000
  In6 In 0.26385 0.82315 0.17685 1.00000
  Si1 Si 0.13680 0.33333 0.66667 1.00000
  Si2 Si 0.63680 0.66667 0.33333 1.00000
  Au1 Au 0.02163 0.03858 0.51929 1.00000
  Au2 Au 0.02163 0.48071 0.96142 1.00000
  Au3 Au 0.02163 0.48071 0.51929 1.00000
  Au4 Au 0.52163 0.96142 0.48071 1.00000
  Au5 Au 0.52163 0.51929 0.03858 1.00000
  Au6 Au 0.52163 0.51929 0.48071 1.00000
  Au7 Au 0.81256 0.35972 0.17986 1.00000
  Au8 Au 0.81256 0.82014 0.64028 1.00000
  Au9 Au 0.81256 0.82014 0.17986 1.00000
  Au10 Au 0.31256 0.64028 0.82014 1.00000
  Au11 Au 0.31256 0.17986 0.35972 1.00000
  Au12 Au 0.31256 0.17986 0.82014 1.00000
  Au13 Au 0.54228 0.33333 0.66667 1.00000
  Au14 Au 0.04228 0.66667 0.33333 1.00000
  Au15 Au 0.79984 0.00000 0.00000 1.00000
  Au16 Au 0.29984 0.00000 0.00000 1.00000
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