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Fe2Pd6Pt

Alexandria ALEX

Alex-ID: agm005666907 · Space group: P2_1/c (#14)

Basic Information

Formula
Fe2Pd6Pt
Alex-ID
agm005666907
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
271.01
ų
Cell a
5.2594
Å
Cell b
8.0560
Å
Cell c
7.6241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
57.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Pd6Pt
Fe
4.00 · 22.2%
Pd
12.00 · 66.7%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.0474
eV/atom
Corrected total energy
-109.1949
eV
Raw total energy
-109.1949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
13.5929
Total magnetisation
17.6636
μB

Additional Information

Prototype ID

AB2C6_1391_spg14

Decomposition

Fe2Pd7 Fe3PdPt4 FePd5

Computed at

2023-07-07 03:03:19.187178

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: agm005666907).

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 agm005666907
data_agm005666907
_cell_length_a     5.25939
_cell_length_b     8.05603
_cell_length_c     7.62408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  57.02904
_cell_volume       271.00576
_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 0.00470 0.33524 0.66532 1.00000
  Fe2 Fe 0.49530 0.16476 0.16532 1.00000
  Fe3 Fe 0.50470 0.83524 0.83468 1.00000
  Fe4 Fe 0.99530 0.66476 0.33468 1.00000
  Pd1 Pd 0.99179 0.83614 0.99915 1.00000
  Pd2 Pd 0.00982 0.33173 0.33517 1.00000
  Pd3 Pd 0.98075 0.99106 0.32880 1.00000
  Pd4 Pd 0.51925 0.50894 0.82880 1.00000
  Pd5 Pd 0.49018 0.16827 0.83517 1.00000
  Pd6 Pd 0.50821 0.66386 0.49915 1.00000
  Pd7 Pd 0.00821 0.16386 0.00085 1.00000
  Pd8 Pd 0.99018 0.66827 0.66483 1.00000
  Pd9 Pd 0.01925 0.00894 0.67120 1.00000
  Pd10 Pd 0.48075 0.49106 0.17120 1.00000
  Pd11 Pd 0.50982 0.83173 0.16483 1.00000
  Pd12 Pd 0.49179 0.33614 0.50085 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
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