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Fe5(CoPt)2

Alexandria ALEX

Alex-ID: agm008795384 · Space group: C2/m (#12)

Basic Information

Formula
Fe5(CoPt)2
Alex-ID
agm008795384
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.80
ų
Cell a
6.4602
Å
Cell b
6.4602
Å
Cell c
6.7700
Å
α angle
69.39
°
β angle
69.39
°
γ angle
25.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5(CoPt)2
Fe
5.00 · 55.6%
Co
2.00 · 22.2%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.0552
eV/atom
Corrected total energy
-69.2338
eV
Raw total energy
-69.2338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
6.3709
Total magnetisation
17.8769
μB

Additional Information

Prototype ID

A2B2C5_220_spg12

Decomposition

Fe2Co Fe5CoPt6

Computed at

2024-03-12 05:59:06.427319

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: agm008795384).

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 agm008795384
data_agm008795384
_cell_length_a     6.46024
_cell_length_b     6.46024
_cell_length_c     6.76999
_cell_angle_alpha  69.39065
_cell_angle_beta   69.39065
_cell_angle_gamma  25.58758
_cell_volume       113.80097
_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 0.66832 0.66832 0.98967 1.00000
  Fe2 Fe 0.33168 0.33168 0.01033 1.00000
  Fe3 Fe 0.78032 0.78032 0.33444 1.00000
  Fe4 Fe 0.21968 0.21968 0.66556 1.00000
  Fe5 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.56444 0.56444 0.68925 1.00000
  Co2 Co 0.43556 0.43556 0.31075 1.00000
  Pt1 Pt 0.89231 0.89231 0.66475 1.00000
  Pt2 Pt 0.10769 0.10769 0.33525 1.00000
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