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SiHAu

Alexandria ALEX

Alex-ID: agm002085605 · Space group: Imm2 (#44)

Basic Information

Formula
SiHAu
Alex-ID
agm002085605
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
99.30
ų
Cell a
4.1055
Å
Cell b
2.8384
Å
Cell c
9.4316
Å
α angle
90.00
°
β angle
115.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiHAu
Si
2.00 · 33.3%
H
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
0.0364
eV/atom
Corrected total energy
-23.6616
eV
Raw total energy
-23.6616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1126
eV
DOS at Fermi level
0.7420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5021_spg44

Decomposition

SiH20 Au SiAu

Computed at

2021-11-09 13:43:10.549845

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: agm002085605).

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 agm002085605
data_agm002085605
_cell_length_a     4.10549
_cell_length_b     2.83843
_cell_length_c     9.43162
_cell_angle_alpha  90.00000
_cell_angle_beta   115.38023
_cell_angle_gamma  90.00000
_cell_volume       99.30022
_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 0.48586 0.00000 0.94474 1.00000
  Si2 Si 0.48586 0.50000 0.44474 1.00000
  H1 H 0.66211 0.00000 0.12417 1.00000
  H2 H 0.66211 0.50000 0.62417 1.00000
  Au1 Au 0.92668 0.00000 0.38455 1.00000
  Au2 Au 0.92668 0.50000 0.88455 1.00000
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