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Fe6CoNi

Alexandria ALEX

Alex-ID: agm005750117 · Space group: R-3m (#166)

Basic Information

Formula
Fe6CoNi
Alex-ID
agm005750117
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
92.79
ų
Cell a
4.0368
Å
Cell b
4.0368
Å
Cell c
6.9761
Å
α angle
73.18
°
β angle
73.18
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe6CoNi
Fe
6.00 · 75.0%
Co
1.00 · 12.5%
Ni
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.0021
eV/atom
Corrected total energy
-63.7003
eV
Raw total energy
-63.7003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.5635
Total magnetisation
17.9794
μB

Additional Information

Prototype ID

ABC6_40_spg166

Decomposition

Fe4Co Fe FeNi

Computed at

2023-07-24 19:10:33.865430

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: agm005750117).

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 agm005750117
data_agm005750117
_cell_length_a     4.03682
_cell_length_b     4.03683
_cell_length_c     6.97611
_cell_angle_alpha  73.18203
_cell_angle_beta   73.18204
_cell_angle_gamma  60.00001
_cell_volume       92.79480
_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 0.62593 0.62593 0.12220 1.00000
  Fe2 Fe 0.12404 0.12404 0.62789 1.00000
  Fe3 Fe 0.87596 0.87596 0.37211 1.00000
  Fe4 Fe 0.37407 0.37407 0.87780 1.00000
  Fe5 Fe 0.24922 0.24922 0.25234 1.00000
  Fe6 Fe 0.75078 0.75078 0.74766 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
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