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Fe2CoPt3

Alexandria ALEX

Alex-ID: agm033366352 · Space group: C2/m (#12)

Basic Information

Formula
Fe2CoPt3
Alex-ID
agm033366352
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.02
ų
Cell a
4.6367
Å
Cell b
4.6367
Å
Cell c
10.7407
Å
α angle
74.66
°
β angle
105.34
°
γ angle
130.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2CoPt3
Fe
4.00 · 33.3%
Co
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.1886
eV/atom
Corrected total energy
-86.8897
eV
Raw total energy
-86.8897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
8.7227
Total magnetisation
18.4607
μB

Additional Information

Prototype ID

AB2C3_2588_spg12

Decomposition

Fe3Pt5 Co3Pt Fe5CoPt6

Computed at

2025-04-15 05:29:59

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: agm033366352).

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 agm033366352
data_agm033366352
_cell_length_a     4.63669
_cell_length_b     4.63669
_cell_length_c     10.74070
_cell_angle_alpha  74.66267
_cell_angle_beta   105.33733
_cell_angle_gamma  130.88915
_cell_volume       167.02118
_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 0.50000 1.00000
  Fe2 Fe 0.32806 0.67194 0.82950 1.00000
  Fe3 Fe 0.67194 0.32806 0.17050 1.00000
  Fe4 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.33383 0.66617 0.33259 1.00000
  Co2 Co 0.66617 0.33383 0.66741 1.00000
  Pt1 Pt 0.33298 0.66702 0.58267 1.00000
  Pt2 Pt 0.66523 0.33477 0.91610 1.00000
  Pt3 Pt 0.00235 0.99765 0.25088 1.00000
  Pt4 Pt 0.99765 0.00235 0.74912 1.00000
  Pt5 Pt 0.33477 0.66523 0.08390 1.00000
  Pt6 Pt 0.66702 0.33298 0.41733 1.00000
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