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FeCo5Ni4

Alexandria ALEX

Alex-ID: agm006129028 · Space group: Immm (#71)

Basic Information

Formula
FeCo5Ni4
Alex-ID
agm006129028
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
119.55
ų
Cell a
3.9926
Å
Cell b
5.8273
Å
Cell c
5.8273
Å
α angle
85.49
°
β angle
69.97
°
γ angle
69.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo5Ni4
Fe
1.00 · 10.0%
Co
5.00 · 50.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2925
eV/atom
Formation energy
0.2517
eV/atom
Corrected total energy
-64.6998
eV
Raw total energy
-64.6998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
9.2788
Total magnetisation
14.0491
μB

Additional Information

Prototype ID

AB4C5_438_spg71

Decomposition

Co3Ni FeNi3 Co

Computed at

2023-10-11 00:58:02

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: agm006129028).

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 agm006129028
data_agm006129028
_cell_length_a     3.99263
_cell_length_b     5.82729
_cell_length_c     5.82730
_cell_angle_alpha  85.48656
_cell_angle_beta   69.96584
_cell_angle_gamma  69.96585
_cell_volume       119.55262
_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 0.25000 0.00000 0.00000 1.00000
  Co1 Co 0.52379 0.54523 0.90719 1.00000
  Co2 Co 0.97621 0.09281 0.45477 1.00000
  Co3 Co 0.75000 0.50000 0.50000 1.00000
  Co4 Co 0.52379 0.90719 0.54523 1.00000
  Co5 Co 0.97621 0.45477 0.09281 1.00000
  Ni1 Ni 0.25000 0.33170 0.66830 1.00000
  Ni2 Ni 0.54255 0.20745 0.20745 1.00000
  Ni3 Ni 0.95745 0.79255 0.79255 1.00000
  Ni4 Ni 0.25000 0.66830 0.33170 1.00000
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