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Fe6Co2Ni5

Alexandria ALEX

Alex-ID: agm005656099 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Fe6Co2Ni5
Alex-ID
agm005656099
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
301.57
ų
Cell a
2.4813
Å
Cell b
8.3649
Å
Cell c
14.5297
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe6Co2Ni5
Fe
12.00 · 46.2%
Co
4.00 · 15.4%
Ni
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
0.1045
eV/atom
Corrected total energy
-185.1700
eV
Raw total energy
-185.1700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
21.6982
Total magnetisation
44.3467
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Fe2Co FeNi3 FeNi

Computed at

2023-06-21 16:52:10.963240

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: agm005656099).

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 agm005656099
data_agm005656099
_cell_length_a     2.48129
_cell_length_b     8.36490
_cell_length_c     14.52971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.57487
_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 0.08019 0.36563 1.00000
  Fe2 Fe 0.00000 0.91981 0.63437 1.00000
  Fe3 Fe 0.00000 0.58019 0.13437 1.00000
  Fe4 Fe 0.00000 0.41981 0.86563 1.00000
  Fe5 Fe 0.50000 0.30867 0.12300 1.00000
  Fe6 Fe 0.50000 0.69133 0.87700 1.00000
  Fe7 Fe 0.50000 0.80867 0.37700 1.00000
  Fe8 Fe 0.50000 0.19133 0.62300 1.00000
  Fe9 Fe 0.00000 0.54507 0.42013 1.00000
  Fe10 Fe 0.00000 0.45493 0.57987 1.00000
  Fe11 Fe 0.00000 0.04507 0.07987 1.00000
  Fe12 Fe 0.00000 0.95493 0.92013 1.00000
  Co1 Co 0.00000 0.33223 0.28684 1.00000
  Co2 Co 0.00000 0.66777 0.71316 1.00000
  Co3 Co 0.00000 0.83223 0.21316 1.00000
  Co4 Co 0.00000 0.16777 0.78684 1.00000
  Ni1 Ni 0.50000 0.29169 0.45372 1.00000
  Ni2 Ni 0.50000 0.70831 0.54628 1.00000
  Ni3 Ni 0.50000 0.79169 0.04628 1.00000
  Ni4 Ni 0.50000 0.20831 0.95372 1.00000
  Ni5 Ni 0.50000 0.58465 0.27485 1.00000
  Ni6 Ni 0.50000 0.41535 0.72515 1.00000
  Ni7 Ni 0.50000 0.08465 0.22515 1.00000
  Ni8 Ni 0.50000 0.91535 0.77485 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
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