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FePd2Au3

Alexandria ALEX

Alex-ID: agm005753986 · Space group: P-1 (#2)

Basic Information

Formula
FePd2Au3
Alex-ID
agm005753986
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
195.32
ų
Cell a
4.9348
Å
Cell b
7.5185
Å
Cell c
7.4926
Å
α angle
68.81
°
β angle
57.18
°
γ angle
57.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePd2Au3
Fe
2.00 · 16.7%
Pd
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.0361
eV/atom
Corrected total energy
-57.7941
eV
Raw total energy
-57.7941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
7.4966
Total magnetisation
7.2139
μB

Additional Information

Prototype ID

AB2C3_1404_spg15

Decomposition

PdAu2 FePd2 Fe

Computed at

2023-08-17 19:06:22.173241

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: agm005753986).

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 agm005753986
data_agm005753986
_cell_length_a     4.93485
_cell_length_b     7.51853
_cell_length_c     7.49259
_cell_angle_alpha  68.81277
_cell_angle_beta   57.18336
_cell_angle_gamma  57.12485
_cell_volume       195.32331
_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 0.38297 0.53501 0.69807 1.00000
  Fe2 Fe 0.61703 0.46499 0.30193 1.00000
  Pd1 Pd 0.86744 0.38101 0.87538 1.00000
  Pd2 Pd 0.13256 0.61899 0.12462 1.00000
  Pd3 Pd 0.61487 0.14078 0.62037 1.00000
  Pd4 Pd 0.38513 0.85922 0.37963 1.00000
  Au1 Au 0.13276 0.95250 0.78867 1.00000
  Au2 Au 0.86724 0.04750 0.21133 1.00000
  Au3 Au 0.63635 0.78234 0.96371 1.00000
  Au4 Au 0.36365 0.21766 0.03629 1.00000
  Au5 Au 0.88667 0.70400 0.54163 1.00000
  Au6 Au 0.11333 0.29600 0.45837 1.00000
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