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Fe13Co3

Alexandria ALEX

Alex-ID: agm005533247 · Space group: Amm2 (#38)

Basic Information

Formula
Fe13Co3
Alex-ID
agm005533247
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
184.66
ų
Cell a
5.6996
Å
Cell b
5.6996
Å
Cell c
5.6845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe13Co3
Fe
13.00 · 81.3%
Co
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.0175
eV/atom
Corrected total energy
-131.6666
eV
Raw total energy
-131.6666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.8486
Total magnetisation
37.2795
μB

Additional Information

Prototype ID

A3B13_0_spg38

Decomposition

Fe4Co Fe

Computed at

2023-05-27 18:13:43.882857

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: agm005533247).

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 agm005533247
data_agm005533247
_cell_length_a     5.69958
_cell_length_b     5.69958
_cell_length_c     5.68450
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.95888
_cell_volume       184.66169
_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 0.50090 0.00090 0.24904 1.00000
  Fe2 Fe 0.50077 0.49923 0.24916 1.00000
  Fe3 Fe 0.99910 0.49910 0.24904 1.00000
  Fe4 Fe 0.75232 0.75226 0.00000 1.00000
  Fe5 Fe 0.24774 0.24768 0.00000 1.00000
  Fe6 Fe 0.24922 0.75078 0.00000 1.00000
  Fe7 Fe 0.50090 0.00090 0.75096 1.00000
  Fe8 Fe 0.50077 0.49923 0.75084 1.00000
  Fe9 Fe 0.99910 0.49910 0.75096 1.00000
  Fe10 Fe 0.75220 0.24780 0.50000 1.00000
  Fe11 Fe 0.75084 0.75070 0.50000 1.00000
  Fe12 Fe 0.24930 0.24916 0.50000 1.00000
  Fe13 Fe 0.24803 0.75197 0.50000 1.00000
  Co1 Co 0.99984 0.00016 0.24990 1.00000
  Co2 Co 0.74910 0.25090 0.00000 1.00000
  Co3 Co 0.99984 0.00016 0.75010 1.00000
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