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PaSi2Pd

Alexandria ALEX

Alex-ID: agm005694259 · Space group: Pnma (#62)

Basic Information

Formula
PaSi2Pd
Alex-ID
agm005694259
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
287.90
ų
Cell a
3.9815
Å
Cell b
6.8263
Å
Cell c
10.5930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSi2Pd
Pa
4.00 · 25.0%
Si
8.00 · 50.0%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.6493
eV/atom
Corrected total energy
-112.5393
eV
Raw total energy
-112.5393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
18.0519
Total magnetisation
0.0054
μB

Additional Information

Prototype ID

ABC2_1769_spg62

Decomposition

Pa(SiPd)2 PaSi2

Computed at

2023-07-13 12:17:24.930990

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: agm005694259).

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 agm005694259
data_agm005694259
_cell_length_a     3.98151
_cell_length_b     6.82627
_cell_length_c     10.59296
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.90499
_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 0.75000 0.36201 0.35409 1.00000
  Pa2 Pa 0.25000 0.63799 0.64591 1.00000
  Pa3 Pa 0.75000 0.86201 0.14591 1.00000
  Pa4 Pa 0.25000 0.13799 0.85409 1.00000
  Si1 Si 0.25000 0.03514 0.34075 1.00000
  Si2 Si 0.75000 0.96486 0.65925 1.00000
  Si3 Si 0.25000 0.53514 0.15925 1.00000
  Si4 Si 0.75000 0.46486 0.84075 1.00000
  Si5 Si 0.25000 0.17764 0.14313 1.00000
  Si6 Si 0.75000 0.82236 0.85687 1.00000
  Si7 Si 0.25000 0.67764 0.35687 1.00000
  Si8 Si 0.75000 0.32236 0.64313 1.00000
  Pd1 Pd 0.75000 0.34993 0.05998 1.00000
  Pd2 Pd 0.25000 0.65007 0.94002 1.00000
  Pd3 Pd 0.75000 0.84993 0.44002 1.00000
  Pd4 Pd 0.25000 0.15007 0.55998 1.00000
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