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SiPd3

Alexandria ALEX

Alex-ID: agm003296480 · Space group: I-4 (#82)

Basic Information

Formula
SiPd3
Alex-ID
agm003296480
Elements
2
Sites
16
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
235.09
ų
Cell a
4.8182
Å
Cell b
7.3890
Å
Cell c
7.3890
Å
α angle
83.90
°
β angle
70.97
°
γ angle
70.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiPd3
Si
4.00 · 25.0%
Pd
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.5757
eV/atom
Corrected total energy
-93.2174
eV
Raw total energy
-93.2174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_242_spg82

Decomposition

SiPd3

Computed at

2022-01-17 10:17:56.084959

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: agm003296480).

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 agm003296480
data_agm003296480
_cell_length_a     4.81817
_cell_length_b     7.38898
_cell_length_c     7.38898
_cell_angle_alpha  83.89791
_cell_angle_beta   70.97157
_cell_angle_gamma  70.97157
_cell_volume       235.09427
_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 0.05758 0.24560 0.67342 1.00000
  Si2 Si 0.97661 0.75440 0.32658 1.00000
  Si3 Si 0.26899 0.67342 0.75440 1.00000
  Si4 Si 0.69681 0.32658 0.24560 1.00000
  Pd1 Pd 0.36358 0.96997 0.80947 1.00000
  Pd2 Pd 0.14301 0.03003 0.19053 1.00000
  Pd3 Pd 0.82695 0.80947 0.03003 1.00000
  Pd4 Pd 0.66645 0.19053 0.96997 1.00000
  Pd5 Pd 0.54930 0.33626 0.60757 1.00000
  Pd6 Pd 0.49314 0.66374 0.39243 1.00000
  Pd7 Pd 0.84312 0.60757 0.66374 1.00000
  Pd8 Pd 0.11444 0.39243 0.33626 1.00000
  Pd9 Pd 0.97386 0.95505 0.60277 1.00000
  Pd10 Pd 0.53168 0.04495 0.39723 1.00000
  Pd11 Pd 0.42337 0.60277 0.04495 1.00000
  Pd12 Pd 0.07109 0.39723 0.95505 1.00000
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