Navigation

HEAS Data Platform · Materials Science Database

Fe(PdPt3)2

Alexandria ALEX

Alex-ID: agm005672134 · Space group: C2/c (#15)

Basic Information

Formula
Fe(PdPt3)2
Alex-ID
agm005672134
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
285.13
ų
Cell a
6.8275
Å
Cell b
7.1582
Å
Cell c
7.1581
Å
α angle
79.39
°
β angle
115.47
°
γ angle
115.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(PdPt3)2
Fe
2.00 · 11.1%
Pd
4.00 · 22.2%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
0.0398
eV/atom
Corrected total energy
-110.0369
eV
Raw total energy
-110.0369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
20.9415
Total magnetisation
9.1034
μB

Additional Information

Prototype ID

AB2C6_665_spg15

Decomposition

FePt5 FePd2Pt5 Pd2Pt3

Computed at

2023-07-07 02:29:50.993496

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: agm005672134).

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 agm005672134
data_agm005672134
_cell_length_a     6.82754
_cell_length_b     7.15816
_cell_length_c     7.15814
_cell_angle_alpha  79.38616
_cell_angle_beta   115.47322
_cell_angle_gamma  115.47316
_cell_volume       285.12534
_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 0.25000 0.82633 0.17367 1.00000
  Fe2 Fe 0.75000 0.17367 0.82633 1.00000
  Pd1 Pd 0.08913 0.40179 0.21405 1.00000
  Pd2 Pd 0.41087 0.78595 0.59821 1.00000
  Pd3 Pd 0.91087 0.59821 0.78595 1.00000
  Pd4 Pd 0.58913 0.21405 0.40179 1.00000
  Pt1 Pt 0.42886 0.35185 0.61728 1.00000
  Pt2 Pt 0.07114 0.38272 0.64815 1.00000
  Pt3 Pt 0.57114 0.64815 0.38272 1.00000
  Pt4 Pt 0.92886 0.61728 0.35185 1.00000
  Pt5 Pt 0.86709 0.97763 0.61685 1.00000
  Pt6 Pt 0.63291 0.38315 0.02238 1.00000
  Pt7 Pt 0.13291 0.02237 0.38315 1.00000
  Pt8 Pt 0.36709 0.61685 0.97762 1.00000
  Pt9 Pt 0.18897 0.18122 0.01778 1.00000
  Pt10 Pt 0.31103 0.98222 0.81878 1.00000
  Pt11 Pt 0.81103 0.81878 0.98222 1.00000
  Pt12 Pt 0.68897 0.01778 0.18122 1.00000
Get direct link