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Fe2Co

Alexandria ALEX

Alex-ID: agm005463671 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Fe2Co
Alex-ID
agm005463671
Elements
2
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
69.01
ų
Cell a
4.0193
Å
Cell b
2.4655
Å
Cell c
6.9638
Å
α angle
90.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Co
Fe
4.00 · 66.7%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.0067
eV/atom
Corrected total energy
-48.1385
eV
Raw total energy
-48.1385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
3.7149
Total magnetisation
13.6168
μB

Additional Information

Prototype ID

AB2_99_spg11

Decomposition

Fe2Co

Computed at

2023-03-22 18:47:01.583876

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: agm005463671).

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 agm005463671
data_agm005463671
_cell_length_a     4.01928
_cell_length_b     2.46552
_cell_length_c     6.96376
_cell_angle_alpha  90.38005
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       69.00677
_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 0.25000 0.49994 0.24547 1.00000
  Fe2 Fe 0.75000 0.16114 0.41708 1.00000
  Fe3 Fe 0.25000 0.83886 0.58292 1.00000
  Fe4 Fe 0.75000 0.50006 0.75453 1.00000
  Co1 Co 0.25000 0.17454 0.91475 1.00000
  Co2 Co 0.75000 0.82546 0.08525 1.00000
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