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FePd5Au2

Alexandria ALEX

Alex-ID: agm005844598 · Space group: I4/mmm (#139)

Basic Information

Formula
FePd5Au2
Alex-ID
agm005844598
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
126.18
ų
Cell a
5.6066
Å
Cell b
5.6067
Å
Cell c
5.6067
Å
α angle
119.15
°
β angle
119.15
°
γ angle
91.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePd5Au2
Fe
1.00 · 12.5%
Pd
5.00 · 62.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.0409
eV/atom
Corrected total energy
-41.3086
eV
Raw total energy
-41.3086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2302
Total magnetisation
4.5245
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

PdAu Fe2Pd7 Pd5Au7

Computed at

2023-08-24 15:37:26

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: agm005844598).

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 agm005844598
data_agm005844598
_cell_length_a     5.60663
_cell_length_b     5.60667
_cell_length_c     5.60670
_cell_angle_alpha  119.14940
_cell_angle_beta   119.15130
_cell_angle_gamma  91.47774
_cell_volume       126.17883
_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 0.77822 0.77829 0.00000 1.00000
  Pd1 Pd 0.27785 0.27787 0.50006 1.00000
  Pd2 Pd 0.27795 0.77782 0.99998 1.00000
  Pd3 Pd 0.77776 0.27779 0.00002 1.00000
  Pd4 Pd 0.77780 0.77779 0.49994 1.00000
  Pd5 Pd 0.27779 0.27776 1.00000 1.00000
  Au1 Au 0.27775 0.77778 0.49989 1.00000
  Au2 Au 0.77787 0.27790 0.50011 1.00000
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