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FeCo

Alexandria ALEX

Alex-ID: agm003196801 · Space group: P-1 (#2)

Basic Information

Formula
FeCo
Alex-ID
agm003196801
Elements
2
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
68.35
ų
Cell a
2.4627
Å
Cell b
4.7079
Å
Cell c
6.1699
Å
α angle
77.78
°
β angle
97.84
°
γ angle
100.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo
Co
3.00 · 50.0%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
0.0021
eV/atom
Corrected total energy
-46.7470
eV
Raw total energy
-46.7470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
5.0050
Total magnetisation
12.9055
μB

Additional Information

Prototype ID

AB_204_spg2

Decomposition

FeCo

Computed at

2021-12-05 13:07:45.563793

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: agm003196801).

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 agm003196801
data_agm003196801
_cell_length_a     2.46268
_cell_length_b     4.70788
_cell_length_c     6.16989
_cell_angle_alpha  77.77507
_cell_angle_beta   97.83645
_cell_angle_gamma  100.64883
_cell_volume       68.35491
_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
  Co1 Co 0.01179 0.99733 0.00017 1.00000
  Co2 Co 0.83333 0.16667 0.33333 1.00000
  Co3 Co 0.65488 0.33601 0.66650 1.00000
  Fe1 Fe 0.50010 0.49653 0.00007 1.00000
  Fe2 Fe 0.33333 0.66667 0.33333 1.00000
  Fe3 Fe 0.16657 0.83680 0.66659 1.00000
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