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FeCo6

Alexandria ALEX

Alex-ID: agm005486772 · Space group: I4/mmm (#139)

Basic Information

Formula
FeCo6
Alex-ID
agm005486772
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
81.26
ų
Cell a
13.8312
Å
Cell b
13.8297
Å
Cell c
2.4333
Å
α angle
84.99
°
β angle
84.99
°
γ angle
10.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo6
Fe
1.00 · 14.3%
Co
6.00 · 85.7%

Energy & Stability

Energy above hull
0.3418
eV/atom
Formation energy
0.3279
eV/atom
Corrected total energy
-48.9102
eV
Raw total energy
-48.9102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
8.0006
Total magnetisation
0.3379
μB

Additional Information

Prototype ID

AB6_108_spg139

Decomposition

FeCo Co

Computed at

2023-03-20 11:46:43.370615

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: agm005486772).

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 agm005486772
data_agm005486772
_cell_length_a     13.83121
_cell_length_b     13.82971
_cell_length_c     2.43326
_cell_angle_alpha  84.98833
_cell_angle_beta   84.98879
_cell_angle_gamma  10.09339
_cell_volume       81.25535
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.91416 0.91519 0.08584 1.00000
  Co2 Co 0.34815 0.34836 0.65185 1.00000
  Co3 Co 0.78318 0.78311 0.21682 1.00000
  Co4 Co 0.21682 0.21689 0.78318 1.00000
  Co5 Co 0.65185 0.65164 0.34815 1.00000
  Co6 Co 0.08584 0.08481 0.91416 1.00000
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