Fe22Co
Alexandria ALEXAlex-ID: agm006222265 · Space group: Fd-3m (#227)
Basic Information
Formula
Fe22Co
Alex-ID
agm006222265
Elements
2
Sites
46
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
528.66
ų
Cell a
9.0760
Å
Cell b
9.0760
Å
Cell c
9.0760
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Fe22Co
Co
2.00 · 4.3%
Fe
44.00 · 95.7%
Energy & Stability
Energy above hull
0.2447
eV/atom
Formation energy
0.2375
eV/atom
Corrected total energy
-375.6824
eV
Raw total energy
-375.6824
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
62.3244
Total magnetisation
42.2920
μB
Additional Information
Prototype ID
AB22_0_spg227
Decomposition
Fe4Co Fe
Computed at
2023-11-03 10:06:29
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: agm006222265).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006222265
data_agm006222265
_cell_length_a 9.07603
_cell_length_b 9.07603
_cell_length_c 9.07603
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 528.65539
_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
Co1 Co 0.12500 0.62500 0.12500 1.00000
Co2 Co 0.87500 0.37500 0.87500 1.00000
Fe1 Fe 0.32280 0.55711 0.79730 1.00000
Fe2 Fe 0.32280 0.29730 0.05711 1.00000
Fe3 Fe 0.05711 0.82280 0.32280 1.00000
Fe4 Fe 0.79730 0.82280 0.32280 1.00000
Fe5 Fe 0.32280 0.55711 0.32280 1.00000
Fe6 Fe 0.32280 0.29730 0.32280 1.00000
Fe7 Fe 0.79730 0.82280 0.05711 1.00000
Fe8 Fe 0.05711 0.82280 0.79730 1.00000
Fe9 Fe 0.79730 0.55711 0.32280 1.00000
Fe10 Fe 0.05711 0.29730 0.32280 1.00000
Fe11 Fe 0.32280 0.82280 0.79730 1.00000
Fe12 Fe 0.32280 0.82280 0.05711 1.00000
Fe13 Fe 0.67720 0.70270 0.94289 1.00000
Fe14 Fe 0.67720 0.44289 0.20270 1.00000
Fe15 Fe 0.94289 0.17720 0.67720 1.00000
Fe16 Fe 0.20270 0.17720 0.67720 1.00000
Fe17 Fe 0.67720 0.17720 0.94289 1.00000
Fe18 Fe 0.67720 0.17720 0.20270 1.00000
Fe19 Fe 0.20270 0.44289 0.67720 1.00000
Fe20 Fe 0.94289 0.70270 0.67720 1.00000
Fe21 Fe 0.20270 0.17720 0.94289 1.00000
Fe22 Fe 0.94289 0.17720 0.20270 1.00000
Fe23 Fe 0.67720 0.70270 0.67720 1.00000
Fe24 Fe 0.67720 0.44289 0.67720 1.00000
Fe25 Fe 0.49087 0.25913 0.49087 1.00000
Fe26 Fe 0.75913 0.99087 0.75913 1.00000
Fe27 Fe 0.75913 0.25913 0.49087 1.00000
Fe28 Fe 0.49087 0.99087 0.75913 1.00000
Fe29 Fe 0.49087 0.25913 0.75913 1.00000
Fe30 Fe 0.75913 0.99087 0.49087 1.00000
Fe31 Fe 0.50913 0.00913 0.24087 1.00000
Fe32 Fe 0.24087 0.74087 0.50913 1.00000
Fe33 Fe 0.24087 0.00913 0.24087 1.00000
Fe34 Fe 0.50913 0.74087 0.50913 1.00000
Fe35 Fe 0.50913 0.74087 0.24087 1.00000
Fe36 Fe 0.24087 0.00913 0.50913 1.00000
Fe37 Fe 0.00000 0.00000 0.00000 1.00000
Fe38 Fe 0.00000 0.50000 0.50000 1.00000
Fe39 Fe 0.50000 0.50000 0.00000 1.00000
Fe40 Fe 0.00000 0.50000 0.00000 1.00000
Fe41 Fe 0.50000 0.50000 0.50000 1.00000
Fe42 Fe 0.50000 0.00000 0.00000 1.00000
Fe43 Fe 0.00000 0.00000 0.50000 1.00000
Fe44 Fe 0.50000 0.00000 0.50000 1.00000
