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Fe8(CoPt)3

Alexandria ALEX

Alex-ID: agm005689701 · Space group: Immm (#71)

Basic Information

Formula
Fe8(CoPt)3
Alex-ID
agm005689701
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
180.59
ų
Cell a
3.9956
Å
Cell b
7.0219
Å
Cell c
7.0219
Å
α angle
81.51
°
β angle
73.47
°
γ angle
73.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe8(CoPt)3
Fe
8.00 · 57.1%
Co
3.00 · 21.4%
Pt
3.00 · 21.4%

Energy & Stability

Energy above hull
0.2249
eV/atom
Formation energy
0.1060
eV/atom
Corrected total energy
-105.8536
eV
Raw total energy
-105.8536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.0012
Total magnetisation
27.4519
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

Fe2Co Fe5CoPt6 FePt

Computed at

2023-06-29 09:35:13.675971

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: agm005689701).

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 agm005689701
data_agm005689701
_cell_length_a     3.99565
_cell_length_b     7.02190
_cell_length_c     7.02190
_cell_angle_alpha  81.50615
_cell_angle_beta   73.47025
_cell_angle_gamma  73.47025
_cell_volume       180.58752
_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 0.64755 0.06921 0.63570 1.00000
  Fe2 Fe 0.35245 0.93079 0.36430 1.00000
  Fe3 Fe 0.64755 0.63570 0.06921 1.00000
  Fe4 Fe 0.35245 0.36430 0.93079 1.00000
  Fe5 Fe 0.87555 0.75715 0.49176 1.00000
  Fe6 Fe 0.12445 0.24285 0.50824 1.00000
  Fe7 Fe 0.87555 0.49176 0.75715 1.00000
  Fe8 Fe 0.12445 0.50824 0.24285 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 1.00000 0.85320 0.14680 1.00000
  Co3 Co 0.00000 0.14680 0.85320 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.77594 0.22406 0.22406 1.00000
  Pt3 Pt 0.22406 0.77594 0.77594 1.00000
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