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Fe3CoNi2

Alexandria ALEX

Alex-ID: agm033698895 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Fe3CoNi2
Alex-ID
agm033698895
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
67.89
ų
Cell a
2.5142
Å
Cell b
2.5142
Å
Cell c
10.7404
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3CoNi2
Fe
3.00 · 50.0%
Co
1.00 · 16.7%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.0224
eV/atom
Corrected total energy
-44.2138
eV
Raw total energy
-44.2138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
4.6200
Total magnetisation
10.5628
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Fe2Co FeNi3 FeNi

Computed at

2025-04-13 15:53:20

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: agm033698895).

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 agm033698895
data_agm033698895
_cell_length_a     2.51421
_cell_length_b     2.51421
_cell_length_c     10.74037
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       67.89278
_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 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.66643 1.00000
  Fe3 Fe 0.50000 0.50000 0.33357 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.83337 1.00000
  Ni2 Ni 0.00000 0.00000 0.16663 1.00000
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