Navigation

HEAS Data Platform · Materials Science Database

Fe6Co2Ni

Alexandria ALEX

Alex-ID: agm005644814 · Space group: Ibam (#72)

Basic Information

Formula
Fe6Co2Ni
Alex-ID
agm005644814
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
215.82
ų
Cell a
7.9414
Å
Cell b
6.5587
Å
Cell c
6.5587
Å
α angle
65.69
°
β angle
52.74
°
γ angle
52.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe6Co2Ni
Fe
12.00 · 66.7%
Co
4.00 · 22.2%
Ni
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2333
eV/atom
Formation energy
0.1840
eV/atom
Corrected total energy
-138.3038
eV
Raw total energy
-138.3038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
12.9036
Total magnetisation
38.6819
μB

Additional Information

Prototype ID

AB2C6_1986_spg15

Decomposition

Fe4Co Fe2Co FeNi

Computed at

2023-07-07 02:04:26.073404

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: agm005644814).

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 agm005644814
data_agm005644814
_cell_length_a     7.94138
_cell_length_b     6.55873
_cell_length_c     6.55873
_cell_angle_alpha  65.69273
_cell_angle_beta   52.73567
_cell_angle_gamma  52.73565
_cell_volume       215.82349
_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 0.53185 0.46661 0.67712 1.00000
  Fe2 Fe 0.96815 0.32288 0.53339 1.00000
  Fe3 Fe 0.46815 0.53339 0.32288 1.00000
  Fe4 Fe 0.03185 0.67712 0.46661 1.00000
  Fe5 Fe 0.66950 0.06266 0.43728 1.00000
  Fe6 Fe 0.83050 0.56272 0.93734 1.00000
  Fe7 Fe 0.33050 0.93734 0.56272 1.00000
  Fe8 Fe 0.16950 0.43728 0.06266 1.00000
  Fe9 Fe 0.17553 0.82284 0.03346 1.00000
  Fe10 Fe 0.32447 0.96654 0.17716 1.00000
  Fe11 Fe 0.82447 0.17716 0.96654 1.00000
  Fe12 Fe 0.67553 0.03346 0.82284 1.00000
  Co1 Co 0.08990 0.76259 0.73743 1.00000
  Co2 Co 0.41010 0.26257 0.23741 1.00000
  Co3 Co 0.91010 0.23741 0.26257 1.00000
  Co4 Co 0.58990 0.73743 0.76259 1.00000
  Ni1 Ni 0.25000 0.24998 0.75002 1.00000
  Ni2 Ni 0.75000 0.75002 0.24998 1.00000
Get direct link