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SiH6Pd

Alexandria ALEX

Alex-ID: agm076183367 · Space group: P1 (#1)

Basic Information

Formula
SiH6Pd
Alex-ID
agm076183367
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.26
ų
Cell a
4.5326
Å
Cell b
6.6885
Å
Cell c
4.3219
Å
α angle
77.49
°
β angle
66.27
°
γ angle
78.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiH6Pd
Si
1.00 · 12.5%
H
6.00 · 75.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1949
eV/atom
Formation energy
-0.0213
eV/atom
Corrected total energy
-30.2247
eV
Raw total energy
-30.2247
eV

Electronic Structure

Indirect band gap
1.4175
eV
Direct band gap
2.0507
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_758_spg12

Decomposition

SiH20 SiPd2 SiPd

Computed at

2025-06-15 11:51:50

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: agm076183367).

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 agm076183367
data_agm076183367
_cell_length_a     4.53265
_cell_length_b     6.68851
_cell_length_c     4.32191
_cell_angle_alpha  77.48687
_cell_angle_beta   66.27115
_cell_angle_gamma  78.80171
_cell_volume       116.25729
_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 0.81284 0.38338 0.40256 1.00000
  H1 H 0.71412 0.59492 0.49733 1.00000
  H2 H 0.31863 0.93577 0.00317 1.00000
  H3 H 0.38626 0.82310 0.01042 1.00000
  H4 H 0.90325 0.21965 0.68699 1.00000
  H5 H 0.24045 0.41366 0.09800 1.00000
  H6 H 0.50044 0.28897 0.46377 1.00000
  Pd1 Pd 0.12401 0.34056 0.83776 1.00000
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