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FePd4

Alexandria ALEX

Alex-ID: agm044662083 · Space group: C2/m (#12)

Basic Information

Formula
FePd4
Alex-ID
agm044662083
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.60
ų
Cell a
4.7869
Å
Cell b
4.7869
Å
Cell c
8.7272
Å
α angle
89.91
°
β angle
90.09
°
γ angle
132.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePd4
Fe
2.00 · 20.0%
Pd
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.0907
eV/atom
Corrected total energy
-59.3754
eV
Raw total energy
-59.3754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
8.1239
Total magnetisation
8.9206
μB

Additional Information

Prototype ID

AB4_689_spg2

Decomposition

Fe2Pd7 FePd5

Computed at

2025-02-25 04:12:32

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: agm044662083).

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 agm044662083
data_agm044662083
_cell_length_a     4.78689
_cell_length_b     4.78689
_cell_length_c     8.72717
_cell_angle_alpha  89.91158
_cell_angle_beta   90.08842
_cell_angle_gamma  132.00618
_cell_volume       148.59736
_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
  Fe1 Fe 0.10178 0.89822 0.70003 1.00000
  Fe2 Fe 0.89822 0.10178 0.29997 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.69750 0.30250 0.89464 1.00000
  Pd3 Pd 0.30250 0.69750 0.10536 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
  Pd5 Pd 0.19887 0.80113 0.40197 1.00000
  Pd6 Pd 0.80113 0.19887 0.59803 1.00000
  Pd7 Pd 0.40133 0.59867 0.79629 1.00000
  Pd8 Pd 0.59867 0.40133 0.20371 1.00000
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