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Fe3Pt2

Alexandria ALEX

Alex-ID: agm005506232 · Space group: Fdd2 (#43)

Basic Information

Formula
Fe3Pt2
Alex-ID
agm005506232
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
138.20
ų
Cell a
7.8653
Å
Cell b
6.8965
Å
Cell c
5.0701
Å
α angle
80.61
°
β angle
59.89
°
γ angle
39.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Pt2
Fe
6.00 · 60.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-0.0800
eV/atom
Corrected total energy
-75.9280
eV
Raw total energy
-75.9280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
9.3464
Total magnetisation
18.7190
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

FePt Fe

Computed at

2023-03-20 05:47:50.667789

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: agm005506232).

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 agm005506232
data_agm005506232
_cell_length_a     7.86531
_cell_length_b     6.89650
_cell_length_c     5.07012
_cell_angle_alpha  80.61419
_cell_angle_beta   59.89251
_cell_angle_gamma  39.49331
_cell_volume       138.20026
_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 0.33734 0.46095 0.74125 1.00000
  Fe2 Fe 0.46046 0.74125 0.46095 1.00000
  Fe3 Fe 0.78905 0.91266 0.78954 1.00000
  Fe4 Fe 0.50875 0.78954 0.91266 1.00000
  Fe5 Fe 0.95068 0.04932 0.04932 1.00000
  Fe6 Fe 0.20068 0.29932 0.29932 1.00000
  Pt1 Pt 0.35518 0.54174 0.20674 1.00000
  Pt2 Pt 0.89635 0.20674 0.54174 1.00000
  Pt3 Pt 0.70826 0.89482 0.35365 1.00000
  Pt4 Pt 0.04326 0.35365 0.89482 1.00000
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