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FePd5

Alexandria ALEX

Alex-ID: agm035014635 · Space group: C2/m (#12)

Basic Information

Formula
FePd5
Alex-ID
agm035014635
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.49
ų
Cell a
4.7964
Å
Cell b
4.7964
Å
Cell c
11.0988
Å
α angle
72.83
°
β angle
107.17
°
γ angle
132.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePd5
Fe
2.00 · 16.7%
Pd
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.0746
eV/atom
Corrected total energy
-69.7491
eV
Raw total energy
-69.7491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
12.6356
Total magnetisation
9.5087
μB

Additional Information

Prototype ID

AB5_1400_spg2

Decomposition

FePd5

Computed at

2025-03-01 01:21:19

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: agm035014635).

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 agm035014635
data_agm035014635
_cell_length_a     4.79645
_cell_length_b     4.79645
_cell_length_c     11.09882
_cell_angle_alpha  72.82776
_cell_angle_beta   107.17224
_cell_angle_gamma  132.02866
_cell_volume       179.49169
_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 0.33288 0.66712 0.83272 1.00000
  Fe2 Fe 0.66712 0.33288 0.16728 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.32643 0.67357 0.32690 1.00000
  Pd3 Pd 0.67357 0.32643 0.67310 1.00000
  Pd4 Pd 0.00000 0.00000 0.50000 1.00000
  Pd5 Pd 0.33305 0.66695 0.08075 1.00000
  Pd6 Pd 0.66449 0.33551 0.41317 1.00000
  Pd7 Pd 0.00273 0.99727 0.75489 1.00000
  Pd8 Pd 0.99727 0.00273 0.24511 1.00000
  Pd9 Pd 0.33551 0.66449 0.58683 1.00000
  Pd10 Pd 0.66695 0.33305 0.91925 1.00000
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