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Fe(CoNi2)3

Alexandria ALEX

Alex-ID: agm005990220 · Space group: Cmmm (#65)

Basic Information

Formula
Fe(CoNi2)3
Alex-ID
agm005990220
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
125.74
ų
Cell a
2.4470
Å
Cell b
8.6308
Å
Cell c
8.6308
Å
α angle
136.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(CoNi2)3
Fe
1.00 · 10.0%
Co
3.00 · 30.0%
Ni
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4782
eV/atom
Formation energy
0.4361
eV/atom
Corrected total energy
-60.1764
eV
Raw total energy
-60.1764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
12.8030
Total magnetisation
12.6722
μB

Additional Information

Prototype ID

AB3C6_1196_spg65

Decomposition

FeNi8 Co3Ni FeNi3

Computed at

2023-09-14 23:31:23

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: agm005990220).

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 agm005990220
data_agm005990220
_cell_length_a     2.44700
_cell_length_b     8.63076
_cell_length_c     8.63076
_cell_angle_alpha  136.38361
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.73965
_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 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.06621 0.30842 1.00000
  Ni2 Ni 0.00000 0.93379 0.69158 1.00000
  Ni3 Ni 0.00000 0.30842 0.06621 1.00000
  Ni4 Ni 0.00000 0.69158 0.93379 1.00000
  Ni5 Ni 0.50000 0.63713 0.36287 1.00000
  Ni6 Ni 0.50000 0.36287 0.63713 1.00000
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