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Fe21Co11

Alexandria ALEX

Alex-ID: agm007752812 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Fe21Co11
Alex-ID
agm007752812
Elements
2
Sites
32
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
368.84
ų
Cell a
8.0463
Å
Cell b
8.0463
Å
Cell c
5.6970
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe21Co11
Fe
21.00 · 65.6%
Co
11.00 · 34.4%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.0475
eV/atom
Corrected total energy
-257.5995
eV
Raw total energy
-257.5995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1718
Total magnetisation
73.7991
μB

Additional Information

Prototype ID

A11B21_0_spg123

Decomposition

Fe5Co3 Fe2Co

Computed at

2024-12-08 07:40:41

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: agm007752812).

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 agm007752812
data_agm007752812
_cell_length_a     8.04628
_cell_length_b     8.04628
_cell_length_c     5.69700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.83810
_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
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.25014 0.25011 1.00000
  Fe4 Fe 0.00000 0.50000 0.00000 1.00000
  Fe5 Fe 0.00000 0.25014 0.74989 1.00000
  Fe6 Fe 0.00000 0.74986 0.25011 1.00000
  Fe7 Fe 0.00000 0.74986 0.74989 1.00000
  Fe8 Fe 0.25014 0.00000 0.25011 1.00000
  Fe9 Fe 0.25014 0.00000 0.74989 1.00000
  Fe10 Fe 0.24984 0.50000 0.25002 1.00000
  Fe11 Fe 0.24984 0.50000 0.74998 1.00000
  Fe12 Fe 0.50000 0.00000 0.00000 1.00000
  Fe13 Fe 0.50000 0.24984 0.25002 1.00000
  Fe14 Fe 0.50000 0.24984 0.74998 1.00000
  Fe15 Fe 0.50000 0.50000 0.50000 1.00000
  Fe16 Fe 0.50000 0.75016 0.25002 1.00000
  Fe17 Fe 0.50000 0.75016 0.74998 1.00000
  Fe18 Fe 0.74986 0.00000 0.25011 1.00000
  Fe19 Fe 0.74986 0.00000 0.74989 1.00000
  Fe20 Fe 0.75016 0.50000 0.25002 1.00000
  Fe21 Fe 0.75016 0.50000 0.74998 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.25048 0.25048 0.00000 1.00000
  Co3 Co 0.25015 0.25015 0.50000 1.00000
  Co4 Co 0.25048 0.74952 0.00000 1.00000
  Co5 Co 0.25015 0.74985 0.50000 1.00000
  Co6 Co 0.50000 0.00000 0.50000 1.00000
  Co7 Co 0.50000 0.50000 0.00000 1.00000
  Co8 Co 0.74952 0.25048 0.00000 1.00000
  Co9 Co 0.74985 0.25015 0.50000 1.00000
  Co10 Co 0.74952 0.74952 0.00000 1.00000
  Co11 Co 0.74985 0.74985 0.50000 1.00000
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