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SiH8PdPt2

Alexandria ALEX

Alex-ID: agm007752887 · Space group: P-1 (#2)

Basic Information

Formula
SiH8PdPt2
Alex-ID
agm007752887
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
108.50
ų
Cell a
4.1963
Å
Cell b
4.5857
Å
Cell c
6.7763
Å
α angle
95.03
°
β angle
83.02
°
γ angle
123.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiH8PdPt2
Si
1.00 · 8.3%
H
8.00 · 66.7%
Pd
1.00 · 8.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2303
eV/atom
Formation energy
0.0048
eV/atom
Corrected total energy
-48.6524
eV
Raw total energy
-48.6524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1378
eV
DOS at Fermi level
1.7552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1059_spg12

Decomposition

H4Pd SiH20 H3Pt SiPt2

Computed at

2024-02-10 18:25:58

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: agm007752887).

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 agm007752887
data_agm007752887
_cell_length_a     4.19633
_cell_length_b     4.58569
_cell_length_c     6.77632
_cell_angle_alpha  95.02511
_cell_angle_beta   83.02249
_cell_angle_gamma  123.00802
_cell_volume       108.50461
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.76072 0.55266 0.41024 1.00000
  H2 H 0.58597 0.78594 0.86110 1.00000
  H3 H 0.23928 0.44734 0.58976 1.00000
  H4 H 0.01907 0.64611 0.86398 1.00000
  H5 H 0.98093 0.35389 0.13602 1.00000
  H6 H 0.44081 0.21128 0.81622 1.00000
  H7 H 0.55919 0.78872 0.18378 1.00000
  H8 H 0.41403 0.21406 0.13890 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.37921 0.85308 0.68791 1.00000
  Pt2 Pt 0.62079 0.14692 0.31209 1.00000
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