Navigation

HEAS Data Platform · Materials Science Database

Fe2Pt

Alexandria ALEX

Alex-ID: agm005463564 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Pt
Alex-ID
agm005463564
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
80.79
ų
Cell a
4.8384
Å
Cell b
4.8384
Å
Cell c
6.4086
Å
α angle
71.64
°
β angle
71.64
°
γ angle
34.78
°

Composition

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

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.0678
eV/atom
Corrected total energy
-46.4337
eV
Raw total energy
-46.4337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
4.9834
Total magnetisation
12.0475
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

FePt Fe

Computed at

2023-03-20 18:31:01.150100

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: agm005463564).

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 agm005463564
data_agm005463564
_cell_length_a     4.83838
_cell_length_b     4.83838
_cell_length_c     6.40856
_cell_angle_alpha  71.63981
_cell_angle_beta   71.63981
_cell_angle_gamma  34.78281
_cell_volume       80.78704
_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 0.98119 0.98119 0.06722 1.00000
  Fe2 Fe 0.63878 0.63878 0.22237 1.00000
  Fe3 Fe 0.29673 0.29673 0.37695 1.00000
  Fe4 Fe 0.63901 0.63901 0.72201 1.00000
  Pt1 Pt 0.97138 0.97138 0.53567 1.00000
  Pt2 Pt 0.30625 0.30625 0.90911 1.00000
Get direct link