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FePd6Pt

Alexandria ALEX

Alex-ID: agm005755840 · Space group: P4/mmm (#123)

Basic Information

Formula
FePd6Pt
Alex-ID
agm005755840
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
121.06
ų
Cell a
3.9031
Å
Cell b
5.5692
Å
Cell c
5.5692
Å
α angle
90.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePd6Pt
Fe
1.00 · 12.5%
Pd
6.00 · 75.0%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-0.0464
eV/atom
Corrected total energy
-46.0791
eV
Raw total energy
-46.0791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
12.8809
Total magnetisation
5.6305
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

FePd8 FePd4Pt Fe(Pd3Pt)2

Computed at

2023-07-24 19:24:49.399072

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: agm005755840).

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 agm005755840
data_agm005755840
_cell_length_a     3.90312
_cell_length_b     5.56924
_cell_length_c     5.56924
_cell_angle_alpha  90.05319
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.06099
_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 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.75444 0.24556 1.00000
  Pd2 Pd 0.00000 0.24556 0.75444 1.00000
  Pd3 Pd 0.00000 0.75493 0.75493 1.00000
  Pd4 Pd 0.00000 0.24507 0.24507 1.00000
  Pd5 Pd 0.50000 0.50000 0.00000 1.00000
  Pd6 Pd 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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