Navigation

HEAS Data Platform · Materials Science Database

SiH8Pt2Au

Alexandria ALEX

Alex-ID: agm007752908 · Space group: R-3m (#166)

Basic Information

Formula
SiH8Pt2Au
Alex-ID
agm007752908
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
114.75
ų
Cell a
7.0516
Å
Cell b
7.0516
Å
Cell c
7.0516
Å
α angle
37.18
°
β angle
37.18
°
γ angle
37.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiH8Pt2Au
Si
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.4199
eV/atom
Formation energy
0.2228
eV/atom
Corrected total energy
-44.1212
eV
Raw total energy
-44.1212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

H6Au SiH20 H3Pt SiPt2

Computed at

2024-02-08 05:48:00

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: agm007752908).

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 agm007752908
data_agm007752908
_cell_length_a     7.05156
_cell_length_b     7.05156
_cell_length_c     7.05156
_cell_angle_alpha  37.17508
_cell_angle_beta   37.17508
_cell_angle_gamma  37.17508
_cell_volume       114.74772
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.12656 0.12656 0.12656 1.00000
  H2 H 0.12723 0.12726 0.57425 1.00000
  H3 H 0.87344 0.87344 0.87344 1.00000
  H4 H 0.57425 0.12723 0.12726 1.00000
  H5 H 0.42575 0.87277 0.87274 1.00000
  H6 H 0.12726 0.57425 0.12723 1.00000
  H7 H 0.87274 0.42575 0.87277 1.00000
  H8 H 0.87277 0.87274 0.42575 1.00000
  Pt1 Pt 0.21122 0.21122 0.21122 1.00000
  Pt2 Pt 0.78878 0.78878 0.78878 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link