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Fe3Co4

Alexandria ALEX

Alex-ID: agm010168655 · Space group: C2/m (#12)

Basic Information

Formula
Fe3Co4
Alex-ID
agm010168655
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.80
ų
Cell a
4.7078
Å
Cell b
4.7078
Å
Cell c
6.3469
Å
α angle
82.32
°
β angle
97.68
°
γ angle
145.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Co4
Fe
3.00 · 42.9%
Co
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.0115
eV/atom
Corrected total energy
-53.9634
eV
Raw total energy
-53.9634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
5.3699
Total magnetisation
14.9316
μB

Additional Information

Prototype ID

A3B4_191_spg12

Decomposition

FeCo Co

Computed at

2025-06-12 02:08:26

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: agm010168655).

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 agm010168655
data_agm010168655
_cell_length_a     4.70779
_cell_length_b     4.70779
_cell_length_c     6.34693
_cell_angle_alpha  82.31773
_cell_angle_beta   97.68227
_cell_angle_gamma  145.04607
_cell_volume       79.79617
_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 0.35770 0.64230 0.07193 1.00000
  Fe2 Fe 0.64230 0.35770 0.92807 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.92891 0.07109 0.78521 1.00000
  Co2 Co 0.21006 0.78994 0.64296 1.00000
  Co3 Co 0.78994 0.21006 0.35704 1.00000
  Co4 Co 0.07109 0.92891 0.21479 1.00000
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