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Al(FePd4)3

Alexandria ALEX

Alex-ID: agm005916640 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Al(FePd4)3
Alex-ID
agm005916640
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
236.35
ų
Cell a
3.8976
Å
Cell b
3.8976
Å
Cell c
15.5584
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(FePd4)3
Al
1.00 · 6.3%
Fe
3.00 · 18.8%
Pd
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.2233
eV/atom
Corrected total energy
-95.0205
eV
Raw total energy
-95.0205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
13.3078
Total magnetisation
13.2462
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Fe2Pd7 Al3Pd7 FePd2

Computed at

2023-07-19 10:47:10.445769

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: agm005916640).

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 agm005916640
data_agm005916640
_cell_length_a     3.89762
_cell_length_b     3.89762
_cell_length_c     15.55836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.35422
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.24867 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.00000 0.75133 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.25107 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.50000 0.50000 0.74893 1.00000
  Pd5 Pd 0.50000 0.00000 0.12604 1.00000
  Pd6 Pd 0.50000 0.00000 0.37553 1.00000
  Pd7 Pd 0.50000 0.00000 0.62447 1.00000
  Pd8 Pd 0.50000 0.00000 0.87396 1.00000
  Pd9 Pd 0.00000 0.50000 0.12604 1.00000
  Pd10 Pd 0.00000 0.50000 0.37553 1.00000
  Pd11 Pd 0.00000 0.50000 0.62447 1.00000
  Pd12 Pd 0.00000 0.50000 0.87396 1.00000
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