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Fe8Co

Alexandria ALEX

Alex-ID: agm005503013 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe8Co
Alex-ID
agm005503013
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
96.53
ų
Cell a
5.5448
Å
Cell b
5.5448
Å
Cell c
5.5448
Å
α angle
95.66
°
β angle
95.66
°
γ angle
143.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe8Co
Fe
8.00 · 88.9%
Co
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
0.1319
eV/atom
Corrected total energy
-73.6379
eV
Raw total energy
-73.6378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
14.3004
Total magnetisation
1.7550
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Fe4Co Fe

Computed at

2023-03-19 13:19:41.875061

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: agm005503013).

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 agm005503013
data_agm005503013
_cell_length_a     5.54485
_cell_length_b     5.54485
_cell_length_c     5.54485
_cell_angle_alpha  95.66178
_cell_angle_beta   95.66178
_cell_angle_gamma  143.38755
_cell_volume       96.52756
_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 0.33175 0.00000 0.33175 1.00000
  Fe2 Fe 0.66825 0.00000 0.66825 1.00000
  Fe3 Fe 0.00000 0.66825 0.66825 1.00000
  Fe4 Fe 0.33322 0.66678 0.00000 1.00000
  Fe5 Fe 0.66678 0.66678 0.33356 1.00000
  Fe6 Fe 0.00000 0.33175 0.33175 1.00000
  Fe7 Fe 0.33322 0.33322 0.66644 1.00000
  Fe8 Fe 0.66678 0.33322 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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