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HEAS Data Platform · Materials Science Database

Fe4Co

Alexandria ALEX

Alex-ID: agm045557871 · Space group: R-3m (#166)

Basic Information

Formula
Fe4Co
Alex-ID
agm045557871
Elements
2
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
115.55
ų
Cell a
8.5407
Å
Cell b
8.5407
Å
Cell c
8.5407
Å
α angle
27.29
°
β angle
27.29
°
γ angle
27.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Co
Fe
8.00 · 80.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.0294
eV/atom
Corrected total energy
-82.2426
eV
Raw total energy
-82.2426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3944
Total magnetisation
23.5471
μB

Additional Information

Prototype ID

AB4_348_spg22

Decomposition

Fe4Co

Computed at

2025-03-01 01:19:24

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: agm045557871).

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 agm045557871
data_agm045557871
_cell_length_a     8.54073
_cell_length_b     8.54073
_cell_length_c     8.54073
_cell_angle_alpha  27.28807
_cell_angle_beta   27.28807
_cell_angle_gamma  27.28807
_cell_volume       115.54538
_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 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.69961 0.69961 0.69961 1.00000
  Fe3 Fe 0.30039 0.30039 0.30039 1.00000
  Fe4 Fe 0.00000 0.00000 0.00000 1.00000
  Fe5 Fe 0.19987 0.19987 0.19987 1.00000
  Fe6 Fe 0.80013 0.80013 0.80013 1.00000
  Fe7 Fe 0.40041 0.40041 0.40041 1.00000
  Fe8 Fe 0.59959 0.59959 0.59959 1.00000
  Co1 Co 0.10011 0.10011 0.10011 1.00000
  Co2 Co 0.89989 0.89989 0.89989 1.00000
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