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Fe11Co

Alexandria ALEX

Alex-ID: agm045081256 · Space group: P-1 (#2)

Basic Information

Formula
Fe11Co
Alex-ID
agm045081256
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
137.55
ų
Cell a
4.7151
Å
Cell b
4.7119
Å
Cell c
6.3474
Å
α angle
97.80
°
β angle
97.74
°
γ angle
95.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe11Co
Fe
11.00 · 91.7%
Co
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.0039
eV/atom
Corrected total energy
-100.2604
eV
Raw total energy
-100.2604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
12.4780
Total magnetisation
27.3472
μB

Additional Information

Prototype ID

AB11_66_spg1

Decomposition

Fe4Co Fe

Computed at

2024-11-15 14:44:42.578652

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: agm045081256).

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 agm045081256
data_agm045081256
_cell_length_a     4.71509
_cell_length_b     4.71185
_cell_length_c     6.34736
_cell_angle_alpha  97.79955
_cell_angle_beta   97.73866
_cell_angle_gamma  95.32552
_cell_volume       137.55197
_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 0.25031 0.58522 0.08315 1.00000
  Fe2 Fe 0.74969 0.41478 0.91685 1.00000
  Fe3 Fe 0.25085 0.91615 0.41752 1.00000
  Fe4 Fe 0.74915 0.08385 0.58248 1.00000
  Fe5 Fe 0.50000 0.50000 0.50000 1.00000
  Fe6 Fe 0.75068 0.74976 0.24941 1.00000
  Fe7 Fe 0.50125 0.83378 0.83368 1.00000
  Fe8 Fe 0.99924 0.66781 0.66737 1.00000
  Fe9 Fe 0.24932 0.25024 0.75059 1.00000
  Fe10 Fe 0.00076 0.33219 0.33263 1.00000
  Fe11 Fe 0.49875 0.16622 0.16632 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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