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Fe2Pt

Alexandria ALEX

Alex-ID: agm005434575 · Space group: Imma (#74)

Basic Information

Formula
Fe2Pt
Alex-ID
agm005434575
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
87.68
ų
Cell a
8.6397
Å
Cell b
8.6397
Å
Cell c
8.6397
Å
α angle
162.46
°
β angle
153.16
°
γ angle
32.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Pt
Fe
4.00 · 66.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2935
eV/atom
Formation energy
0.1577
eV/atom
Corrected total energy
-45.0804
eV
Raw total energy
-45.0804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.6568
Total magnetisation
11.9983
μB

Additional Information

Prototype ID

AB2_59_spg74

Decomposition

FePt Fe

Computed at

2023-03-20 18:43:11.139826

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: agm005434575).

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 agm005434575
data_agm005434575
_cell_length_a     8.63966
_cell_length_b     8.63966
_cell_length_c     8.63966
_cell_angle_alpha  162.45916
_cell_angle_beta   153.16500
_cell_angle_gamma  32.24090
_cell_volume       87.68026
_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 0.21287 0.96287 0.25000 1.00000
  Fe2 Fe 0.78713 0.03713 0.75000 1.00000
  Fe3 Fe 0.06420 0.81420 0.25000 1.00000
  Fe4 Fe 0.93580 0.18580 0.75000 1.00000
  Pt1 Pt 0.63706 0.38706 0.25000 1.00000
  Pt2 Pt 0.36294 0.61294 0.75000 1.00000
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