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Fe(Pd2Pt)2

Alexandria ALEX

Alex-ID: agm024672537 · Space group: C2/m (#12)

Basic Information

Formula
Fe(Pd2Pt)2
Alex-ID
agm024672537
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.64
ų
Cell a
4.8083
Å
Cell b
4.8083
Å
Cell c
6.2109
Å
α angle
82.70
°
β angle
97.30
°
γ angle
132.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(Pd2Pt)2
Fe
1.00 · 14.3%
Pd
4.00 · 57.1%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.0989
eV/atom
Corrected total energy
-42.1023
eV
Raw total energy
-42.1023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
8.0663
Total magnetisation
4.9664
μB

Additional Information

Prototype ID

AB2C4_154_spg12

Decomposition

Fe(Pd3Pt)2 FePdPt2

Computed at

2025-02-07 01:44:58

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: agm024672537).

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 agm024672537
data_agm024672537
_cell_length_a     4.80825
_cell_length_b     4.80825
_cell_length_c     6.21093
_cell_angle_alpha  82.70302
_cell_angle_beta   97.29698
_cell_angle_gamma  132.01957
_cell_volume       105.64124
_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 0.43213 0.56787 0.78241 1.00000
  Pd2 Pd 0.56787 0.43213 0.21759 1.00000
  Pd3 Pd 0.85609 0.14391 0.07833 1.00000
  Pd4 Pd 0.14391 0.85609 0.92167 1.00000
  Pt1 Pt 0.28650 0.71350 0.36337 1.00000
  Pt2 Pt 0.71350 0.28650 0.63663 1.00000
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