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Fe5Co

Alexandria ALEX

Alex-ID: agm016117293 · Space group: C2/m (#12)

Basic Information

Formula
Fe5Co
Alex-ID
agm016117293
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.48
ų
Cell a
6.9820
Å
Cell b
6.9820
Å
Cell c
5.6710
Å
α angle
65.96
°
β angle
114.04
°
γ angle
146.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Co
Fe
10.00 · 83.3%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.0185
eV/atom
Corrected total energy
-99.0965
eV
Raw total energy
-99.0965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
8.4031
Total magnetisation
28.0939
μB

Additional Information

Prototype ID

AB5_473_spg12

Decomposition

Fe4Co Fe

Computed at

2025-03-03 03:00:33

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: agm016117293).

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 agm016117293
data_agm016117293
_cell_length_a     6.98202
_cell_length_b     6.98202
_cell_length_c     5.67097
_cell_angle_alpha  65.96031
_cell_angle_beta   114.03969
_cell_angle_gamma  146.39101
_cell_volume       138.47589
_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 0.41637 0.58363 0.79307 1.00000
  Fe2 Fe 0.58363 0.41637 0.20693 1.00000
  Fe3 Fe 0.75100 0.24900 0.12546 1.00000
  Fe4 Fe 0.24900 0.75100 0.87454 1.00000
  Fe5 Fe 0.24966 0.75034 0.37416 1.00000
  Fe6 Fe 0.91749 0.08251 0.54371 1.00000
  Fe7 Fe 0.58325 0.41675 0.70902 1.00000
  Fe8 Fe 0.41675 0.58325 0.29098 1.00000
  Fe9 Fe 0.08251 0.91749 0.45629 1.00000
  Fe10 Fe 0.75034 0.24966 0.62584 1.00000
  Co1 Co 0.91659 0.08341 0.04183 1.00000
  Co2 Co 0.08341 0.91659 0.95817 1.00000
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