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FePt4

Alexandria ALEX

Alex-ID: agm005409227 · Space group: I4/mmm (#139)

Basic Information

Formula
FePt4
Alex-ID
agm005409227
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
87.14
ų
Cell a
7.0908
Å
Cell b
7.0908
Å
Cell c
7.0908
Å
α angle
150.33
°
β angle
150.33
°
γ angle
42.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePt4
Fe
1.00 · 20.0%
Pt
4.00 · 80.0%

Energy & Stability

Energy above hull
0.5094
eV/atom
Formation energy
0.3594
eV/atom
Corrected total energy
-31.0180
eV
Raw total energy
-31.0180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
7.2354
Total magnetisation
4.1507
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

Fe2Pt7 FePt5

Computed at

2023-03-17 15:38:14.738051

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: agm005409227).

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 agm005409227
data_agm005409227
_cell_length_a     7.09081
_cell_length_b     7.09081
_cell_length_c     7.09081
_cell_angle_alpha  150.33120
_cell_angle_beta   150.33120
_cell_angle_gamma  42.45546
_cell_volume       87.13677
_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 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.59510 0.59510 0.00000 1.00000
  Pt3 Pt 0.40490 0.40490 0.00000 1.00000
  Pt4 Pt 0.75000 0.25000 0.50000 1.00000
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