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Fe2Pd3Au

Alexandria ALEX

Alex-ID: agm017751588 · Space group: C2/c (#15)

Basic Information

Formula
Fe2Pd3Au
Alex-ID
agm017751588
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
179.42
ų
Cell a
7.2426
Å
Cell b
7.2426
Å
Cell c
4.8675
Å
α angle
89.45
°
β angle
90.55
°
γ angle
135.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Pd3Au
Fe
4.00 · 33.3%
Pd
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.0212
eV/atom
Corrected total energy
-71.8174
eV
Raw total energy
-71.8174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.5660
Total magnetisation
14.0630
μB

Additional Information

Prototype ID

AB2C3_679_spg63

Decomposition

PdAu2 FePd2 Fe

Computed at

2025-04-13 20:32:57

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: agm017751588).

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 agm017751588
data_agm017751588
_cell_length_a     7.24257
_cell_length_b     7.24257
_cell_length_c     4.86749
_cell_angle_alpha  89.44893
_cell_angle_beta   90.55107
_cell_angle_gamma  135.35025
_cell_volume       179.42395
_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 0.03486 0.69260 0.08598 1.00000
  Fe2 Fe 0.30740 0.96514 0.58598 1.00000
  Fe3 Fe 0.69260 0.03486 0.41402 1.00000
  Fe4 Fe 0.96514 0.30740 0.91402 1.00000
  Pd1 Pd 0.37291 0.37291 0.75000 1.00000
  Pd2 Pd 0.62709 0.62709 0.25000 1.00000
  Pd3 Pd 0.20148 0.54659 0.40737 1.00000
  Pd4 Pd 0.54659 0.20148 0.09263 1.00000
  Pd5 Pd 0.45341 0.79852 0.90737 1.00000
  Pd6 Pd 0.79852 0.45341 0.59263 1.00000
  Au1 Au 0.12398 0.12398 0.25000 1.00000
  Au2 Au 0.87602 0.87602 0.75000 1.00000
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