Navigation

HEAS Data Platform · Materials Science Database

FeCo4

Alexandria ALEX

Alex-ID: agm005407250 · Space group: Fmmm (#69)

Basic Information

Formula
FeCo4
Alex-ID
agm005407250
Elements
2
Sites
5
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
55.87
ų
Cell a
10.4762
Å
Cell b
10.3576
Å
Cell c
2.4442
Å
α angle
86.03
°
β angle
80.51
°
γ angle
13.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo4
Fe
1.00 · 20.0%
Co
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
0.0728
eV/atom
Corrected total energy
-36.5939
eV
Raw total energy
-36.5939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.9779
Total magnetisation
9.3043
μB

Additional Information

Prototype ID

AB4_35_spg69

Decomposition

FeCo Co

Computed at

2023-03-19 10:25:09.701815

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: agm005407250).

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 agm005407250
data_agm005407250
_cell_length_a     10.47624
_cell_length_b     10.35761
_cell_length_c     2.44424
_cell_angle_alpha  86.03312
_cell_angle_beta   80.50765
_cell_angle_gamma  13.45923
_cell_volume       55.87436
_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
  Co1 Co 0.89988 0.89988 0.10012 1.00000
  Co2 Co 0.29966 0.29966 0.70034 1.00000
  Co3 Co 0.70034 0.70034 0.29966 1.00000
  Co4 Co 0.10012 0.10012 0.89988 1.00000
Get direct link