Navigation

HEAS Data Platform · Materials Science Database

Si5H2Pd5

Alexandria ALEX

Alex-ID: agm006359538 · Space group: C2/m (#12)

Basic Information

Formula
Si5H2Pd5
Alex-ID
agm006359538
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.15
ų
Cell a
4.2596
Å
Cell b
4.2596
Å
Cell c
14.3791
Å
α angle
90.10
°
β angle
90.10
°
γ angle
38.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si5H2Pd5
Si
5.00 · 41.7%
H
2.00 · 16.7%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2859
eV/atom
Formation energy
-0.1826
eV/atom
Corrected total energy
-61.7503
eV
Raw total energy
-61.7503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0479
eV
DOS at Fermi level
4.4416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_164_spg12

Decomposition

SiH20 SiPd2 SiPd

Computed at

2024-05-29 05:41:12.487678

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: agm006359538).

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 agm006359538
data_agm006359538
_cell_length_a     4.25965
_cell_length_b     4.25965
_cell_length_c     14.37915
_cell_angle_alpha  90.09731
_cell_angle_beta   90.09731
_cell_angle_gamma  38.98849
_cell_volume       164.15124
_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 0.00000 1.00000
  Si2 Si 0.71705 0.71705 0.41822 1.00000
  Si3 Si 0.92725 0.92725 0.16598 1.00000
  Si4 Si 0.07275 0.07275 0.83402 1.00000
  Si5 Si 0.28295 0.28295 0.58178 1.00000
  H1 H 0.96652 0.96652 0.72775 1.00000
  H2 H 0.03348 0.03348 0.27225 1.00000
  Pd1 Pd 0.21044 0.21044 0.08659 1.00000
  Pd2 Pd 0.58706 0.58706 0.68008 1.00000
  Pd3 Pd 0.41294 0.41294 0.31992 1.00000
  Pd4 Pd 0.78956 0.78956 0.91341 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
Get direct link