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Pa3Si4Pd7

Alexandria ALEX

Alex-ID: agm005696903 · Space group: C2/m (#12)

Basic Information

Formula
Pa3Si4Pd7
Alex-ID
agm005696903
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.06
ų
Cell a
4.0604
Å
Cell b
8.0800
Å
Cell c
8.2578
Å
α angle
71.10
°
β angle
75.77
°
γ angle
75.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Si4Pd7
Pa
3.00 · 21.4%
Si
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.7573
eV/atom
Corrected total energy
-97.1403
eV
Raw total energy
-97.1403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Pa(SiPd)2 PaPd3

Computed at

2023-06-29 17:36:29.409846

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: agm005696903).

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 agm005696903
data_agm005696903
_cell_length_a     4.06041
_cell_length_b     8.08001
_cell_length_c     8.25776
_cell_angle_alpha  71.10106
_cell_angle_beta   75.76769
_cell_angle_gamma  75.44776
_cell_volume       244.05980
_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
  Pa1 Pa 0.31899 0.18595 0.17607 1.00000
  Pa2 Pa 0.68101 0.81405 0.82393 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.65652 0.44262 0.24434 1.00000
  Si2 Si 0.34348 0.55738 0.75566 1.00000
  Si3 Si 0.88974 0.89166 0.32887 1.00000
  Si4 Si 0.11026 0.10834 0.67113 1.00000
  Pd1 Pd 0.30865 0.85369 0.52902 1.00000
  Pd2 Pd 0.49149 0.22705 0.78997 1.00000
  Pd3 Pd 0.83353 0.40338 0.92955 1.00000
  Pd4 Pd 0.69135 0.14631 0.47098 1.00000
  Pd5 Pd 0.16647 0.59662 0.07045 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.50851 0.77295 0.21003 1.00000
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