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Fe5(Pd2Pt)2

Alexandria ALEX

Alex-ID: agm005671551 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Fe5(Pd2Pt)2
Alex-ID
agm005671551
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
316.87
ų
Cell a
2.7512
Å
Cell b
6.8919
Å
Cell c
16.7119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5(Pd2Pt)2
Fe
10.00 · 45.5%
Pd
8.00 · 36.4%
Pt
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.0780
eV/atom
Corrected total energy
-152.2386
eV
Raw total energy
-152.2386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
14.8266
Total magnetisation
34.6540
μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

Fe6PdPt5 FePd2 Fe

Computed at

2023-06-21 14:33:48.601721

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: agm005671551).

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 agm005671551
data_agm005671551
_cell_length_a     2.75119
_cell_length_b     6.89188
_cell_length_c     16.71187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.87109
_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 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.26554 0.20259 1.00000
  Fe4 Fe 0.00000 0.73446 0.79741 1.00000
  Fe5 Fe 0.00000 0.76554 0.29741 1.00000
  Fe6 Fe 0.00000 0.23446 0.70259 1.00000
  Fe7 Fe 0.00000 0.35780 0.43502 1.00000
  Fe8 Fe 0.00000 0.64220 0.56498 1.00000
  Fe9 Fe 0.00000 0.85780 0.06498 1.00000
  Fe10 Fe 0.00000 0.14220 0.93502 1.00000
  Pd1 Pd 0.50000 0.29430 0.56502 1.00000
  Pd2 Pd 0.50000 0.70570 0.43498 1.00000
  Pd3 Pd 0.50000 0.79430 0.93498 1.00000
  Pd4 Pd 0.50000 0.20570 0.06502 1.00000
  Pd5 Pd 0.50000 0.43041 0.86008 1.00000
  Pd6 Pd 0.50000 0.56959 0.13992 1.00000
  Pd7 Pd 0.50000 0.93041 0.63992 1.00000
  Pd8 Pd 0.50000 0.06959 0.36008 1.00000
  Pt1 Pt 0.50000 0.45056 0.30635 1.00000
  Pt2 Pt 0.50000 0.54944 0.69365 1.00000
  Pt3 Pt 0.50000 0.95056 0.19365 1.00000
  Pt4 Pt 0.50000 0.04944 0.80635 1.00000
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