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Fe2Co3Pt

Alexandria ALEX

Alex-ID: agm005695728 · Space group: P-1 (#2)

Basic Information

Formula
Fe2Co3Pt
Alex-ID
agm005695728
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
146.18
ų
Cell a
5.1609
Å
Cell b
5.1709
Å
Cell c
5.7832
Å
α angle
102.93
°
β angle
103.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Co3Pt
Fe
4.00 · 33.3%
Co
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.0254
eV/atom
Corrected total energy
-89.0746
eV
Raw total energy
-89.0746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
11.0856
Total magnetisation
21.7081
μB

Additional Information

Prototype ID

AB2C3_1632_spg2

Decomposition

FeCo Fe5CoPt6 Co

Computed at

2023-08-17 18:47:24.462613

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: agm005695728).

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 agm005695728
data_agm005695728
_cell_length_a     5.16087
_cell_length_b     5.17088
_cell_length_c     5.78324
_cell_angle_alpha  102.93463
_cell_angle_beta   103.27949
_cell_angle_gamma  89.99933
_cell_volume       146.17981
_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 0.41143 0.41696 0.66587 1.00000
  Fe2 Fe 0.41116 0.91532 0.66362 1.00000
  Fe3 Fe 0.58884 0.08468 0.33638 1.00000
  Fe4 Fe 0.58857 0.58304 0.33413 1.00000
  Co1 Co 0.24527 0.74975 0.99924 1.00000
  Co2 Co 0.75473 0.25025 0.00076 1.00000
  Co3 Co 0.91434 0.91414 0.65934 1.00000
  Co4 Co 0.08629 0.58485 0.34097 1.00000
  Co5 Co 0.91371 0.41515 0.65903 1.00000
  Co6 Co 0.08566 0.08586 0.34066 1.00000
  Pt1 Pt 0.24683 0.24960 0.00077 1.00000
  Pt2 Pt 0.75317 0.75040 0.99923 1.00000
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