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Fe2Co15Ni2

Alexandria ALEX

Alex-ID: agm003302194 · Space group: R-3m (#166)

Basic Information

Formula
Fe2Co15Ni2
Alex-ID
agm003302194
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
224.28
ų
Cell a
6.1380
Å
Cell b
6.1380
Å
Cell c
6.1380
Å
α angle
81.48
°
β angle
81.48
°
γ angle
81.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Co15Ni2
Fe
2.00 · 10.5%
Co
15.00 · 78.9%
Ni
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2277
eV/atom
Formation energy
0.2083
eV/atom
Corrected total energy
-131.3925
eV
Raw total energy
-131.3925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8860
Total magnetisation
32.0113
μB

Additional Information

Prototype ID

A2B2C15_9_spg166

Decomposition

FeCo Fe2CoNi5 Co

Computed at

2022-01-18 00:25:56.098029

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: agm003302194).

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 agm003302194
data_agm003302194
_cell_length_a     6.13801
_cell_length_b     6.13801
_cell_length_c     6.13801
_cell_angle_alpha  81.47522
_cell_angle_beta   81.47522
_cell_angle_gamma  81.47522
_cell_volume       224.27590
_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 0.31765 0.31765 0.31765 1.00000
  Fe2 Fe 0.68235 0.68235 0.68235 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.00000 0.69797 0.30203 1.00000
  Co5 Co 0.69797 0.30203 0.00000 1.00000
  Co6 Co 0.30203 0.00000 0.69797 1.00000
  Co7 Co 0.30203 0.69797 0.00000 1.00000
  Co8 Co 0.69797 0.00000 0.30203 1.00000
  Co9 Co 0.00000 0.30203 0.69797 1.00000
  Co10 Co 0.15588 0.64696 0.64696 1.00000
  Co11 Co 0.64696 0.64696 0.15588 1.00000
  Co12 Co 0.64696 0.15588 0.64696 1.00000
  Co13 Co 0.84412 0.35304 0.35304 1.00000
  Co14 Co 0.35304 0.35304 0.84412 1.00000
  Co15 Co 0.35304 0.84412 0.35304 1.00000
  Ni1 Ni 0.10025 0.10025 0.10025 1.00000
  Ni2 Ni 0.89975 0.89975 0.89975 1.00000
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