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Si(H2Pd)3

Alexandria ALEX

Alex-ID: agm078628036 · Space group: R-3 (#148)

Basic Information

Formula
Si(H2Pd)3
Alex-ID
agm078628036
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
119.03
ų
Cell a
6.3022
Å
Cell b
6.3022
Å
Cell c
6.3022
Å
α angle
46.21
°
β angle
46.21
°
γ angle
46.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si(H2Pd)3
Si
1.00 · 10.0%
H
6.00 · 60.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.3641
eV/atom
Formation energy
0.1003
eV/atom
Corrected total energy
-39.4374
eV
Raw total energy
-39.4374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3423
eV
DOS at Fermi level
0.9553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_809_spg12

Decomposition

SiH20 H4Pd SiPd3

Computed at

2025-06-11 20:57:43

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: agm078628036).

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 agm078628036
data_agm078628036
_cell_length_a     6.30219
_cell_length_b     6.30219
_cell_length_c     6.30219
_cell_angle_alpha  46.21056
_cell_angle_beta   46.21056
_cell_angle_gamma  46.21056
_cell_volume       119.03233
_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 0.36648 0.04642 0.75554 1.00000
  H2 H 0.04642 0.75554 0.36648 1.00000
  H3 H 0.75554 0.36648 0.04642 1.00000
  H4 H 0.24446 0.63352 0.95358 1.00000
  H5 H 0.63352 0.95358 0.24446 1.00000
  H6 H 0.95358 0.24446 0.63352 1.00000
  Pd1 Pd 0.63058 0.63058 0.63058 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.36942 0.36942 0.36942 1.00000
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