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FePdPt4

Alexandria ALEX

Alex-ID: agm068680415 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
FePdPt4
Alex-ID
agm068680415
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
90.81
ų
Cell a
2.7594
Å
Cell b
3.9281
Å
Cell c
8.3778
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePdPt4
Fe
1.00 · 16.7%
Pd
1.00 · 16.7%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0398
eV/atom
Formation energy
-0.0979
eV/atom
Corrected total energy
-38.5952
eV
Raw total energy
-38.5952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
7.9647
Total magnetisation
4.1488
μB

Additional Information

Prototype ID

ABC4_182_spg123

Decomposition

FePd2Pt5 Fe3PdPt12 FePdPt2

Computed at

2025-04-16 14:20:50

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: agm068680415).

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 agm068680415
data_agm068680415
_cell_length_a     2.75945
_cell_length_b     3.92810
_cell_length_c     8.37779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       90.81017
_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 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.34125 1.00000
  Pt2 Pt 0.00000 0.00000 0.17151 1.00000
  Pt3 Pt 0.50000 0.50000 0.65875 1.00000
  Pt4 Pt 0.00000 0.00000 0.82849 1.00000
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