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Fe2Pt3

Alexandria ALEX

Alex-ID: agm005507863 · Space group: Fdd2 (#43)

Basic Information

Formula
Fe2Pt3
Alex-ID
agm005507863
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
146.81
ų
Cell a
8.0642
Å
Cell b
6.9812
Å
Cell c
5.2613
Å
α angle
81.08
°
β angle
58.79
°
γ angle
40.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Pt3
Fe
4.00 · 40.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.1281
eV/atom
Corrected total energy
-71.6596
eV
Raw total energy
-71.6596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
8.1006
Total magnetisation
14.7305
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Fe11Pt13 Fe3Pt5

Computed at

2023-03-20 05:40:44.414243

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: agm005507863).

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 agm005507863
data_agm005507863
_cell_length_a     8.06416
_cell_length_b     6.98115
_cell_length_c     5.26125
_cell_angle_alpha  81.08293
_cell_angle_beta   58.78597
_cell_angle_gamma  40.13110
_cell_volume       146.80849
_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 0.36188 0.54093 0.19294 1.00000
  Fe2 Fe 0.90425 0.19294 0.54093 1.00000
  Fe3 Fe 0.70907 0.88812 0.34575 1.00000
  Fe4 Fe 0.05706 0.34575 0.88812 1.00000
  Pt1 Pt 0.34694 0.44413 0.73963 1.00000
  Pt2 Pt 0.46930 0.73963 0.44413 1.00000
  Pt3 Pt 0.80587 0.90306 0.78070 1.00000
  Pt4 Pt 0.51037 0.78070 0.90306 1.00000
  Pt5 Pt 0.91763 0.08237 0.08237 1.00000
  Pt6 Pt 0.16763 0.33237 0.33237 1.00000
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