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FePd4

Alexandria ALEX

Alex-ID: agm005544094 · Space group: Imma (#74)

Basic Information

Formula
FePd4
Alex-ID
agm005544094
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
151.99
ų
Cell a
4.0672
Å
Cell b
5.4187
Å
Cell c
7.6834
Å
α angle
110.65
°
β angle
105.35
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
0.0075
eV/atom
Corrected total energy
-58.3931
eV
Raw total energy
-58.3931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
8.6944
Total magnetisation
9.0869
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

Fe2Pd7 FePd5

Computed at

2023-05-28 23:16:19.149479

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: agm005544094).

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 agm005544094
data_agm005544094
_cell_length_a     4.06718
_cell_length_b     5.41873
_cell_length_c     7.68341
_cell_angle_alpha  110.64797
_cell_angle_beta   105.34753
_cell_angle_gamma  89.99999
_cell_volume       151.98702
_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 0.89675 0.14675 0.79350 1.00000
  Fe2 Fe 0.10325 0.85325 0.20650 1.00000
  Pd1 Pd 0.09696 0.34696 0.19391 1.00000
  Pd2 Pd 0.90304 0.65304 0.80609 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.69162 0.18876 0.38324 1.00000
  Pd6 Pd 0.30838 0.81124 0.61676 1.00000
  Pd7 Pd 0.30838 0.30551 0.61676 1.00000
  Pd8 Pd 0.69162 0.69449 0.38324 1.00000
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