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Fe3(Pd2Au)2

Alexandria ALEX

Alex-ID: agm005659867 · Space group: C2/m (#12)

Basic Information

Formula
Fe3(Pd2Au)2
Alex-ID
agm005659867
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.49
ų
Cell a
2.7657
Å
Cell b
6.6169
Å
Cell c
7.7056
Å
α angle
97.54
°
β angle
100.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3(Pd2Au)2
Fe
3.00 · 33.3%
Pd
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-52.5495
eV
Raw total energy
-52.5495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
7.2775
Total magnetisation
10.2621
μB

Additional Information

Prototype ID

A2B3C4_696_spg12

Decomposition

PdAu2 FePd2 Fe

Computed at

2023-06-27 00:07:27.357102

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: agm005659867).

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 agm005659867
data_agm005659867
_cell_length_a     2.76570
_cell_length_b     6.61687
_cell_length_c     7.70558
_cell_angle_alpha  97.53567
_cell_angle_beta   100.33834
_cell_angle_gamma  90.00001
_cell_volume       137.48658
_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 0.10756 0.37539 0.21512 1.00000
  Fe2 Fe 0.89244 0.62461 0.78488 1.00000
  Fe3 Fe 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.54113 0.69062 0.08226 1.00000
  Pd2 Pd 0.28243 0.34503 0.56487 1.00000
  Pd3 Pd 0.45887 0.30938 0.91774 1.00000
  Pd4 Pd 0.71757 0.65497 0.43513 1.00000
  Au1 Au 0.66086 0.04882 0.32172 1.00000
  Au2 Au 0.33914 0.95118 0.67828 1.00000
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