Navigation

HEAS Data Platform · Materials Science Database

Fe2Co4Pt3

Alexandria ALEX

Alex-ID: agm005692188 · Space group: Immm (#71)

Basic Information

Formula
Fe2Co4Pt3
Alex-ID
agm005692188
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
112.41
ų
Cell a
7.2207
Å
Cell b
7.2207
Å
Cell c
7.2207
Å
α angle
159.11
°
β angle
122.68
°
γ angle
61.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Co4Pt3
Fe
2.00 · 22.2%
Co
4.00 · 44.4%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.4035
eV/atom
Formation energy
0.2708
eV/atom
Corrected total energy
-61.2469
eV
Raw total energy
-61.2469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
25.0200
Total magnetisation
-0.0036
μB

Additional Information

Prototype ID

A2B3C4_408_spg71

Decomposition

Co3Pt Fe5CoPt6 Co

Computed at

2023-07-03 15:23:13.550064

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: agm005692188).

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 agm005692188
data_agm005692188
_cell_length_a     7.22073
_cell_length_b     7.22073
_cell_length_c     7.22073
_cell_angle_alpha  159.11153
_cell_angle_beta   122.67795
_cell_angle_gamma  61.69320
_cell_volume       112.41281
_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 0.17645 0.00000 0.17645 1.00000
  Fe2 Fe 0.82355 0.00000 0.82355 1.00000
  Co1 Co 0.50353 0.82808 0.67544 1.00000
  Co2 Co 0.84736 0.17192 0.67544 1.00000
  Co3 Co 0.49647 0.17192 0.32456 1.00000
  Co4 Co 0.15264 0.82808 0.32456 1.00000
  Pt1 Pt 0.14833 0.64833 0.50000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.85167 0.35167 0.50000 1.00000
Get direct link