Navigation

HEAS Data Platform · Materials Science Database

Fe5Pt2

Alexandria ALEX

Alex-ID: agm009934582 · Space group: C2/m (#12)

Basic Information

Formula
Fe5Pt2
Alex-ID
agm009934582
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.90
ų
Cell a
4.8431
Å
Cell b
4.8431
Å
Cell c
6.9020
Å
α angle
85.00
°
β angle
85.00
°
γ angle
34.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Pt2
Fe
5.00 · 71.4%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.0799
eV/atom
Corrected total energy
-55.0491
eV
Raw total energy
-55.0491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.8612
Total magnetisation
14.5309
μB

Additional Information

Prototype ID

A2B5_49_spg12

Decomposition

FePt Fe

Computed at

2024-03-04 15:56:02.261854

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: agm009934582).

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 agm009934582
data_agm009934582
_cell_length_a     4.84313
_cell_length_b     4.84313
_cell_length_c     6.90205
_cell_angle_alpha  84.99645
_cell_angle_beta   84.99645
_cell_angle_gamma  34.75367
_cell_volume       91.90124
_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 0.59157 0.59157 0.76912 1.00000
  Fe2 Fe 0.40843 0.40843 0.23088 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.70682 0.70682 0.37487 1.00000
  Fe5 Fe 0.29318 0.29318 0.62513 1.00000
  Pt1 Pt 0.87052 0.87052 0.90771 1.00000
  Pt2 Pt 0.12948 0.12948 0.09229 1.00000
Get direct link