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Fe5Co3

Alexandria ALEX

Alex-ID: agm005492845 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Fe5Co3
Alex-ID
agm005492845
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
92.69
ų
Cell a
2.8440
Å
Cell b
2.8422
Å
Cell c
11.4666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Co3
Fe
5.00 · 62.5%
Co
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.0364
eV/atom
Corrected total energy
-63.9762
eV
Raw total energy
-63.9762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
5.4175
Total magnetisation
18.8139
μB

Additional Information

Prototype ID

A3B5_5_spg123

Decomposition

Fe5Co3

Computed at

2023-03-20 09:47:16.632450

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: agm005492845).

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 agm005492845
data_agm005492845
_cell_length_a     2.84397
_cell_length_b     2.84224
_cell_length_c     11.46663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       92.68771
_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 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.75140 1.00000
  Fe3 Fe 0.50000 0.00000 0.62383 1.00000
  Fe4 Fe 0.50000 0.00000 0.37617 1.00000
  Fe5 Fe 0.00000 0.50000 0.24860 1.00000
  Co1 Co 0.50000 0.00000 0.12388 1.00000
  Co2 Co 0.50000 0.00000 0.87612 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
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