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Fe2Pd4Pt3

Alexandria ALEX

Alex-ID: agm005644229 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Pd4Pt3
Alex-ID
agm005644229
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.16
ų
Cell a
3.9226
Å
Cell b
4.7963
Å
Cell c
8.2580
Å
α angle
72.84
°
β angle
90.00
°
γ angle
65.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Pd4Pt3
Fe
2.00 · 22.2%
Pd
4.00 · 44.4%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.1175
eV/atom
Corrected total energy
-57.0179
eV
Raw total energy
-57.0179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.0814
Total magnetisation
8.6052
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

FePd5 FePdPt2

Computed at

2023-06-27 00:01:31.421059

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: agm005644229).

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 agm005644229
data_agm005644229
_cell_length_a     3.92259
_cell_length_b     4.79626
_cell_length_c     8.25801
_cell_angle_alpha  72.83616
_cell_angle_beta   89.99998
_cell_angle_gamma  65.86289
_cell_volume       134.16298
_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 0.33226 0.33548 0.77549 1.00000
  Fe2 Fe 0.66774 0.66452 0.22451 1.00000
  Pd1 Pd 0.66641 0.66717 0.89214 1.00000
  Pd2 Pd 0.99697 0.00606 0.32938 1.00000
  Pd3 Pd 0.00303 0.99394 0.67062 1.00000
  Pd4 Pd 0.33359 0.33283 0.10786 1.00000
  Pt1 Pt 0.32986 0.34028 0.44403 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.67014 0.65972 0.55597 1.00000
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