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FeCo2

Alexandria ALEX

Alex-ID: agm005444554 · Space group: I4_1/amd (#141)

Basic Information

Formula
FeCo2
Alex-ID
agm005444554
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
69.62
ų
Cell a
11.6631
Å
Cell b
11.6631
Å
Cell c
11.6631
Å
α angle
167.91
°
β angle
167.91
°
γ angle
17.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo2
Fe
2.00 · 33.3%
Co
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2560
eV/atom
Formation energy
0.2237
eV/atom
Corrected total energy
-44.0785
eV
Raw total energy
-44.0785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.8679
Total magnetisation
11.6485
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

FeCo Co

Computed at

2023-03-22 19:29:57.267645

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: agm005444554).

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 agm005444554
data_agm005444554
_cell_length_a     11.66307
_cell_length_b     11.66307
_cell_length_c     11.66307
_cell_angle_alpha  167.90772
_cell_angle_beta   167.90772
_cell_angle_gamma  17.13311
_cell_volume       69.61851
_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 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.33081 0.83081 0.50000 1.00000
  Co2 Co 0.16919 0.66919 0.50000 1.00000
  Co3 Co 0.58081 0.58081 0.00000 1.00000
  Co4 Co 0.41919 0.41919 0.00000 1.00000
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