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Fe4Co5Ni2

Alexandria ALEX

Alex-ID: agm005674094 · Space group: Fmmm (#69)

Basic Information

Formula
Fe4Co5Ni2
Alex-ID
agm005674094
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
145.74
ų
Cell a
4.5864
Å
Cell b
4.5535
Å
Cell c
8.3966
Å
α angle
82.09
°
β angle
74.15
°
γ angle
59.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Co5Ni2
Fe
4.00 · 36.4%
Co
5.00 · 45.5%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.5320
eV/atom
Formation energy
0.4807
eV/atom
Corrected total energy
-75.7497
eV
Raw total energy
-75.7497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
11.0755
Total magnetisation
20.1667
μB

Additional Information

Prototype ID

A2B4C5_289_spg69

Decomposition

FeCo Fe2CoNi5 Co

Computed at

2023-06-21 13:20:59.528592

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: agm005674094).

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 agm005674094
data_agm005674094
_cell_length_a     4.58640
_cell_length_b     4.55351
_cell_length_c     8.39656
_cell_angle_alpha  82.09432
_cell_angle_beta   74.15046
_cell_angle_gamma  59.76071
_cell_volume       145.73535
_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 0.78917 0.68129 0.74038 1.00000
  Fe2 Fe 0.21083 0.31871 0.25962 1.00000
  Fe3 Fe 0.52955 0.68129 0.25962 1.00000
  Fe4 Fe 0.47045 0.31871 0.74038 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.50000 0.00000 1.00000
  Co4 Co 0.25000 0.50000 0.50000 1.00000
  Co5 Co 0.75000 0.50000 0.50000 1.00000
  Ni1 Ni 0.80763 0.00000 0.38473 1.00000
  Ni2 Ni 0.19237 0.00000 0.61527 1.00000
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