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Fe4Co

Alexandria ALEX

Alex-ID: agm005409281 · Space group: Fmmm (#69)

Basic Information

Formula
Fe4Co
Alex-ID
agm005409281
Elements
2
Sites
5
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
57.61
ų
Cell a
10.3126
Å
Cell b
10.2115
Å
Cell c
2.4622
Å
α angle
85.45
°
β angle
80.78
°
γ angle
13.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Co
Fe
4.00 · 80.0%
Co
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.0101
eV/atom
Corrected total energy
-41.0253
eV
Raw total energy
-41.0253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.9454
Total magnetisation
11.6224
μB

Additional Information

Prototype ID

AB4_35_spg69

Decomposition

Fe4Co

Computed at

2023-03-19 10:24:59.239672

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: agm005409281).

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 agm005409281
data_agm005409281
_cell_length_a     10.31262
_cell_length_b     10.21154
_cell_length_c     2.46219
_cell_angle_alpha  85.45156
_cell_angle_beta   80.77974
_cell_angle_gamma  13.76870
_cell_volume       57.60957
_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 0.40094 0.40094 0.59906 1.00000
  Fe2 Fe 0.80034 0.80034 0.19966 1.00000
  Fe3 Fe 0.19966 0.19966 0.80034 1.00000
  Fe4 Fe 0.59906 0.59906 0.40094 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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