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Fe4Co3

Alexandria ALEX

Alex-ID: agm005487249 · Space group: Cm (#8)

Basic Information

Formula
Fe4Co3
Alex-ID
agm005487249
Elements
2
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
80.39
ų
Cell a
4.7184
Å
Cell b
4.7184
Å
Cell c
6.3713
Å
α angle
97.79
°
β angle
97.79
°
γ angle
34.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Co3
Fe
4.00 · 57.1%
Co
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.0197
eV/atom
Corrected total energy
-55.3596
eV
Raw total energy
-55.3596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
4.4230
Total magnetisation
15.6958
μB

Additional Information

Prototype ID

A3B4_43_spg8

Decomposition

Fe4Co3

Computed at

2023-03-17 23:25:05.023858

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: agm005487249).

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 agm005487249
data_agm005487249
_cell_length_a     4.71841
_cell_length_b     4.71841
_cell_length_c     6.37127
_cell_angle_alpha  97.79445
_cell_angle_beta   97.79445
_cell_angle_gamma  34.92942
_cell_volume       80.39133
_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 0.42902 0.42902 0.28417 1.00000
  Fe2 Fe 0.85505 0.85505 0.57041 1.00000
  Fe3 Fe 0.57079 0.57079 0.71428 1.00000
  Fe4 Fe 0.28643 0.28643 0.85947 1.00000
  Co1 Co 0.00034 0.00034 0.99984 1.00000
  Co2 Co 0.71711 0.71711 0.14333 1.00000
  Co3 Co 0.14126 0.14126 0.42850 1.00000
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