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FeCo

Alexandria ALEX

Alex-ID: agm005498580 · Space group: Pmm2 (#25)

Basic Information

Formula
FeCo
Alex-ID
agm005498580
Elements
2
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
91.61
ų
Cell a
5.7051
Å
Cell b
4.0142
Å
Cell c
4.0001
Å
α angle
90.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.0060
eV/atom
Corrected total energy
-62.3936
eV
Raw total energy
-62.3936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
7.0607
Total magnetisation
17.6628
μB

Additional Information

Prototype ID

AB_69_spg62

Decomposition

FeCo

Computed at

2023-03-21 02:05:44.269526

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: agm005498580).

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 agm005498580
data_agm005498580
_cell_length_a     5.70509
_cell_length_b     4.01420
_cell_length_c     4.00014
_cell_angle_alpha  90.01605
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.60858
_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 0.75285 0.50000 0.00000 1.00000
  Fe2 Fe 0.24844 0.00000 0.50000 1.00000
  Fe3 Fe 0.49615 0.50000 0.50000 1.00000
  Fe4 Fe 0.74982 0.00000 0.50000 1.00000
  Co1 Co 0.00037 0.00000 0.00000 1.00000
  Co2 Co 0.25399 0.50000 0.00000 1.00000
  Co3 Co 0.50175 0.00000 0.00000 1.00000
  Co4 Co 0.99662 0.50000 0.50000 1.00000
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