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Si(H3Au)2

Alexandria ALEX

Alex-ID: agm097626099 · Space group: C2 (#5)

Basic Information

Formula
Si(H3Au)2
Alex-ID
agm097626099
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
111.36
ų
Cell a
3.5027
Å
Cell b
3.5040
Å
Cell c
10.3533
Å
α angle
101.43
°
β angle
75.69
°
γ angle
71.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si(H3Au)2
Si
1.00 · 11.1%
H
6.00 · 66.7%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2431
eV/atom
Formation energy
0.1636
eV/atom
Corrected total energy
-29.9441
eV
Raw total energy
-29.9440
eV

Electronic Structure

Indirect band gap
0.1920
eV
Direct band gap
1.3302
eV
DOS at Fermi level
0.8368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_651_spg12

Decomposition

SiH20 Au SiAu

Computed at

2025-04-29 23:15:47

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: agm097626099).

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 agm097626099
data_agm097626099
_cell_length_a     3.50267
_cell_length_b     3.50398
_cell_length_c     10.35329
_cell_angle_alpha  101.43279
_cell_angle_beta   75.69308
_cell_angle_gamma  71.51233
_cell_volume       111.35936
_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
  Si1 Si 0.62404 0.37077 0.75025 1.00000
  H1 H 0.29997 0.68027 0.88951 1.00000
  H2 H 0.58654 0.42371 0.61040 1.00000
  H3 H 0.65508 0.93800 0.75111 1.00000
  H4 H 0.57903 0.92504 0.10799 1.00000
  H5 H 0.05813 0.33885 0.74983 1.00000
  H6 H 0.80504 0.70529 0.39138 1.00000
  Au1 Au 0.08587 0.91021 0.10417 1.00000
  Au2 Au 0.80630 0.20787 0.39537 1.00000
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