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FeCo2

Alexandria ALEX

Alex-ID: agm008059656 · Space group: C2/m (#12)

Basic Information

Formula
FeCo2
Alex-ID
agm008059656
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
67.15
ų
Cell a
5.6905
Å
Cell b
5.6905
Å
Cell c
4.9826
Å
α angle
77.16
°
β angle
77.16
°
γ angle
25.30
°

Composition

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

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
0.0342
eV/atom
Corrected total energy
-45.2151
eV
Raw total energy
-45.2151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
4.5549
Total magnetisation
11.4666
μB

Additional Information

Prototype ID

AB2_2892_spg12

Decomposition

FeCo Co

Computed at

2024-05-09 15:50:28.833697

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: agm008059656).

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 agm008059656
data_agm008059656
_cell_length_a     5.69051
_cell_length_b     5.69051
_cell_length_c     4.98258
_cell_angle_alpha  77.16388
_cell_angle_beta   77.16388
_cell_angle_gamma  25.30263
_cell_volume       67.14770
_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 0.33690 0.33690 0.08505 1.00000
  Fe2 Fe 0.66310 0.66310 0.91495 1.00000
  Co1 Co 0.66450 0.66450 0.41655 1.00000
  Co2 Co 0.00003 0.00003 0.74378 1.00000
  Co3 Co 0.33550 0.33550 0.58345 1.00000
  Co4 Co 0.99997 0.99997 0.25622 1.00000
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