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Pa4Al16Pd3

Alexandria ALEX

Alex-ID: agm008201458 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pa4Al16Pd3
Alex-ID
agm008201458
Elements
3
Sites
23
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
431.91
ų
Cell a
6.1857
Å
Cell b
6.1857
Å
Cell c
11.2879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4Al16Pd3
Pa
4.00 · 17.4%
Al
16.00 · 69.6%
Pd
3.00 · 13.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.4319
eV/atom
Corrected total energy
-123.4347
eV
Raw total energy
-123.4347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3113
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B4C16_25_spg2

Decomposition

Pa4Al12Pd Al3Pd2 PaAl5Pd

Computed at

2024-05-09 08:27:42.505207

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: agm008201458).

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 agm008201458
data_agm008201458
_cell_length_a     6.18568
_cell_length_b     6.18568
_cell_length_c     11.28794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       431.90601
_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 0.50000 0.00000 0.81331 1.00000
  Pa2 Pa 0.00000 0.50000 0.18669 1.00000
  Pa3 Pa 0.00000 0.50000 0.81331 1.00000
  Pa4 Pa 0.50000 0.00000 0.18669 1.00000
  Al1 Al 0.00000 0.00000 0.77271 1.00000
  Al2 Al 0.28579 0.28579 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.80213 1.00000
  Al4 Al 0.71421 0.28579 0.00000 1.00000
  Al5 Al 0.50000 0.50000 0.19787 1.00000
  Al6 Al 0.71421 0.71421 0.00000 1.00000
  Al7 Al 0.00000 0.00000 0.22729 1.00000
  Al8 Al 0.74354 0.74354 0.62353 1.00000
  Al9 Al 0.74354 0.25646 0.37647 1.00000
  Al10 Al 0.25646 0.25646 0.62353 1.00000
  Al11 Al 0.25646 0.74354 0.37647 1.00000
  Al12 Al 0.28579 0.71421 0.00000 1.00000
  Al13 Al 0.74354 0.74354 0.37647 1.00000
  Al14 Al 0.74354 0.25646 0.62353 1.00000
  Al15 Al 0.25646 0.25646 0.37647 1.00000
  Al16 Al 0.25646 0.74354 0.62353 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.50000 1.00000
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