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Fe5(CoNi)2

Alexandria ALEX

Alex-ID: agm009072602 · Space group: C2/m (#12)

Basic Information

Formula
Fe5(CoNi)2
Alex-ID
agm009072602
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.87
ų
Cell a
4.4319
Å
Cell b
4.4319
Å
Cell c
7.5525
Å
α angle
72.37
°
β angle
72.37
°
γ angle
47.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5(CoNi)2
Fe
5.00 · 55.6%
Co
2.00 · 22.2%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-67.9292
eV
Raw total energy
-67.9292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
7.9495
Total magnetisation
17.3934
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

Fe2Co FeNi3 FeNi

Computed at

2024-05-29 00:52:06.686289

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: agm009072602).

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 agm009072602
data_agm009072602
_cell_length_a     4.43185
_cell_length_b     4.43185
_cell_length_c     7.55252
_cell_angle_alpha  72.36777
_cell_angle_beta   72.36777
_cell_angle_gamma  47.28844
_cell_volume       102.86675
_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 0.33976 0.33976 0.88616 1.00000
  Fe2 Fe 0.66024 0.66024 0.11384 1.00000
  Fe3 Fe 0.66691 0.66691 0.44292 1.00000
  Fe4 Fe 0.33309 0.33309 0.55708 1.00000
  Fe5 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.32840 0.32840 0.22548 1.00000
  Co2 Co 0.67160 0.67160 0.77452 1.00000
  Ni1 Ni 0.99789 0.99789 0.33577 1.00000
  Ni2 Ni 0.00211 0.00211 0.66423 1.00000
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