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FePd3

Alexandria ALEX

Alex-ID: agm024386433 · Space group: C2/m (#12)

Basic Information

Formula
FePd3
Alex-ID
agm024386433
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.25
ų
Cell a
4.7381
Å
Cell b
4.7381
Å
Cell c
10.9996
Å
α angle
74.53
°
β angle
105.47
°
γ angle
131.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePd3
Fe
3.00 · 25.0%
Pd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.0785
eV/atom
Corrected total energy
-73.0658
eV
Raw total energy
-73.0658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
11.4514
Total magnetisation
12.6465
μB

Additional Information

Prototype ID

AB3_4825_spg12

Decomposition

Fe2Pd7 FePd2

Computed at

2025-05-16 04:34:01

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: agm024386433).

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 agm024386433
data_agm024386433
_cell_length_a     4.73809
_cell_length_b     4.73809
_cell_length_c     10.99956
_cell_angle_alpha  74.53031
_cell_angle_beta   105.46969
_cell_angle_gamma  131.34954
_cell_volume       177.25243
_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 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.34354 0.65646 0.09074 1.00000
  Fe3 Fe 0.65646 0.34354 0.90926 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.33786 0.66214 0.33318 1.00000
  Pd3 Pd 0.00352 0.99648 0.24903 1.00000
  Pd4 Pd 0.67316 0.32684 0.15430 1.00000
  Pd5 Pd 0.66214 0.33786 0.66682 1.00000
  Pd6 Pd 0.32684 0.67316 0.84570 1.00000
  Pd7 Pd 0.99648 0.00352 0.75097 1.00000
  Pd8 Pd 0.66823 0.33177 0.41772 1.00000
  Pd9 Pd 0.33177 0.66823 0.58228 1.00000
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