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Fe3(Pd4Au)2

Alexandria ALEX

Alex-ID: agm005642664 · Space group: Cmmm (#65)

Basic Information

Formula
Fe3(Pd4Au)2
Alex-ID
agm005642664
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
212.42
ų
Cell a
2.8662
Å
Cell b
9.0318
Å
Cell c
9.3654
Å
α angle
118.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3(Pd4Au)2
Fe
3.00 · 23.1%
Pd
8.00 · 61.5%
Au
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
0.0708
eV/atom
Corrected total energy
-72.5646
eV
Raw total energy
-72.5646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
9.8605
Total magnetisation
11.5502
μB

Additional Information

Prototype ID

A2B3C8_296_spg65

Decomposition

Fe2Pd7 Pd5Au7 FePd2

Computed at

2023-06-18 16:37:01.670268

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: agm005642664).

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 agm005642664
data_agm005642664
_cell_length_a     2.86622
_cell_length_b     9.03178
_cell_length_c     9.36543
_cell_angle_alpha  118.81921
_cell_angle_beta   89.99978
_cell_angle_gamma  90.00000
_cell_volume       212.41554
_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 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 1.00000 0.23550 0.99976 1.00000
  Fe3 Fe 0.00000 0.76450 0.00024 1.00000
  Pd1 Pd 0.00000 0.58199 0.16387 1.00000
  Pd2 Pd 1.00000 0.41801 0.83613 1.00000
  Pd3 Pd 1.00000 0.12634 0.25277 1.00000
  Pd4 Pd 0.00000 0.87366 0.74723 1.00000
  Pd5 Pd 0.50000 0.61471 0.73530 1.00000
  Pd6 Pd 0.50000 0.12030 0.73462 1.00000
  Pd7 Pd 0.50000 0.87970 0.26538 1.00000
  Pd8 Pd 0.50000 0.38529 0.26470 1.00000
  Au1 Au 0.49999 0.26872 0.53683 1.00000
  Au2 Au 0.50001 0.73128 0.46317 1.00000
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