Navigation

HEAS Data Platform · Materials Science Database

SiPd5

Alexandria ALEX

Alex-ID: agm005546490 · Space group: Cmcm (#63)

Basic Information

Formula
SiPd5
Alex-ID
agm005546490
Elements
2
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
180.15
ų
Cell a
2.9175
Å
Cell b
8.1800
Å
Cell c
7.6730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiPd5
Si
2.00 · 16.7%
Pd
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-0.3398
eV/atom
Corrected total energy
-66.8525
eV
Raw total energy
-66.8525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
10.4585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_618_spg63

Decomposition

Si2Pd9 Pd

Computed at

2023-05-29 06:27:55.194129

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: agm005546490).

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 agm005546490
data_agm005546490
_cell_length_a     2.91746
_cell_length_b     8.18004
_cell_length_c     7.67300
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.33190
_cell_volume       180.14659
_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 0.73191 0.46729 0.25000 1.00000
  Si2 Si 0.26809 0.53271 0.75000 1.00000
  Pd1 Pd 0.10807 0.21805 0.25000 1.00000
  Pd2 Pd 0.89193 0.78195 0.75000 1.00000
  Pd3 Pd 0.31908 0.64023 0.05448 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
  Pd5 Pd 0.68092 0.35977 0.55448 1.00000
  Pd6 Pd 0.68092 0.35977 0.94552 1.00000
  Pd7 Pd 0.31908 0.64023 0.44552 1.00000
  Pd8 Pd 0.07029 0.14062 0.75000 1.00000
  Pd9 Pd 0.92971 0.85938 0.25000 1.00000
  Pd10 Pd 0.50000 0.00000 0.00000 1.00000
Get direct link