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SiH6Pt

Alexandria ALEX

Alex-ID: agm081664082 · Space group: P1 (#1)

Basic Information

Formula
SiH6Pt
Alex-ID
agm081664082
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
123.52
ų
Cell a
5.3798
Å
Cell b
4.4788
Å
Cell c
7.0803
Å
α angle
90.78
°
β angle
122.83
°
γ angle
114.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiH6Pt
Si
1.00 · 12.5%
H
6.00 · 75.0%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2159
eV/atom
Formation energy
-0.0145
eV/atom
Corrected total energy
-31.0651
eV
Raw total energy
-31.0651
eV

Electronic Structure

Indirect band gap
2.1278
eV
Direct band gap
2.5700
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_409_spg2

Decomposition

SiH20 SiPt2 SiPt

Computed at

2025-06-27 11:16:44

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: agm081664082).

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 agm081664082
data_agm081664082
_cell_length_a     5.37977
_cell_length_b     4.47878
_cell_length_c     7.08027
_cell_angle_alpha  90.77756
_cell_angle_beta   122.83085
_cell_angle_gamma  114.76595
_cell_volume       123.51854
_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 0.10337 0.52519 0.05689 1.00000
  H1 H 0.99657 0.96704 0.45357 1.00000
  H2 H 0.99054 0.98177 0.55763 1.00000
  H3 H 0.14539 0.59312 0.28315 1.00000
  H4 H 0.74636 0.53723 0.83928 1.00000
  H5 H 0.36501 0.91995 0.07176 1.00000
  H6 H 0.65532 0.99537 0.79875 1.00000
  Pt1 Pt 0.99744 0.98033 0.93896 1.00000
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