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FeCo

Alexandria ALEX

Alex-ID: agm005497022 · Space group: I4/mmm (#139)

Basic Information

Formula
FeCo
Alex-ID
agm005497022
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
91.16
ų
Cell a
7.7719
Å
Cell b
7.7719
Å
Cell c
7.7719
Å
α angle
153.83
°
β angle
153.83
°
γ angle
37.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo
Fe
4.00 · 50.0%
Co
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
0.0435
eV/atom
Corrected total energy
-61.9980
eV
Raw total energy
-61.9980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
6.0455
Total magnetisation
16.7687
μB

Additional Information

Prototype ID

AB_15_spg139

Decomposition

FeCo

Computed at

2023-03-18 22:03:41.168034

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: agm005497022).

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 agm005497022
data_agm005497022
_cell_length_a     7.77190
_cell_length_b     7.77190
_cell_length_c     7.77190
_cell_angle_alpha  153.83240
_cell_angle_beta   153.83240
_cell_angle_gamma  37.34325
_cell_volume       91.16353
_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 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.13021 0.13021 0.00000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Fe4 Fe 0.86979 0.86979 0.00000 1.00000
  Co1 Co 0.75000 0.25000 0.50000 1.00000
  Co2 Co 0.62999 0.62999 0.00000 1.00000
  Co3 Co 0.37001 0.37001 0.00000 1.00000
  Co4 Co 0.25000 0.75000 0.50000 1.00000
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