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FePdAu

Alexandria ALEX

Alex-ID: agm005657915 · Space group: Cmcm (#63)

Basic Information

Formula
FePdAu
Alex-ID
agm005657915
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
92.51
ų
Cell a
2.8065
Å
Cell b
4.4815
Å
Cell c
7.4876
Å
α angle
90.00
°
β angle
100.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePdAu
Fe
2.00 · 33.3%
Pd
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-33.8566
eV
Raw total energy
-33.8566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.0777
Total magnetisation
6.7389
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

PdAu2 FePd2 Fe

Computed at

2023-06-17 07:47:43.498914

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: agm005657915).

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 agm005657915
data_agm005657915
_cell_length_a     2.80652
_cell_length_b     4.48150
_cell_length_c     7.48756
_cell_angle_alpha  90.00001
_cell_angle_beta   100.80179
_cell_angle_gamma  90.00000
_cell_volume       92.50543
_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 0.44857 0.25000 0.89715 1.00000
  Fe2 Fe 0.55143 0.75000 0.10285 1.00000
  Pd1 Pd 0.90146 0.75000 0.80291 1.00000
  Pd2 Pd 0.09854 0.25000 0.19709 1.00000
  Au1 Au 0.78676 0.25000 0.57353 1.00000
  Au2 Au 0.21324 0.75000 0.42647 1.00000
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