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SiH6Pd

Alexandria ALEX

Alex-ID: agm076083206 · Space group: P1 (#1)

Basic Information

Formula
SiH6Pd
Alex-ID
agm076083206
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
83.77
ų
Cell a
5.9993
Å
Cell b
4.7164
Å
Cell c
4.6356
Å
α angle
54.16
°
β angle
57.36
°
γ angle
56.16
°

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
0.2152
eV/atom
Formation energy
-0.0010
eV/atom
Corrected total energy
-30.0624
eV
Raw total energy
-30.0624
eV

Electronic Structure

Indirect band gap
1.5281
eV
Direct band gap
1.9331
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_414_spg2

Decomposition

SiH20 SiPd2 SiPd

Computed at

2025-06-11 21:00:59

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: agm076083206).

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 agm076083206
data_agm076083206
_cell_length_a     5.99929
_cell_length_b     4.71645
_cell_length_c     4.63558
_cell_angle_alpha  54.16465
_cell_angle_beta   57.35774
_cell_angle_gamma  56.16198
_cell_volume       83.77257
_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 0.52579 0.70016 0.92217 1.00000
  H1 H 0.36453 0.79161 0.27679 1.00000
  H2 H 0.57835 0.37284 0.77404 1.00000
  H3 H 0.81364 0.71751 0.73758 1.00000
  H4 H 0.04333 0.53367 0.18924 1.00000
  H5 H 0.90146 0.70524 0.17160 1.00000
  H6 H 0.30772 0.04757 0.70576 1.00000
  Pd1 Pd 0.46517 0.13140 0.22283 1.00000
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