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HEAS Data Platform · Materials Science Database

Fe2CoNi6

Alexandria ALEX

Alex-ID: agm003489656 · Space group: Fmmm (#69)

Basic Information

Formula
Fe2CoNi6
Alex-ID
agm003489656
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
100.81
ų
Cell a
4.1638
Å
Cell b
4.4101
Å
Cell c
7.3368
Å
α angle
117.78
°
β angle
90.00
°
γ angle
118.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2CoNi6
Fe
2.00 · 22.2%
Co
1.00 · 11.1%
Ni
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1132
eV/atom
Formation energy
0.0342
eV/atom
Corrected total energy
-58.4449
eV
Raw total energy
-58.4449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
10.9937
Total magnetisation
10.3813
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

FeNi3 Co

Computed at

2022-04-21 14:54:57.220713

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: agm003489656).

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 agm003489656
data_agm003489656
_cell_length_a     4.16378
_cell_length_b     4.41013
_cell_length_c     7.33685
_cell_angle_alpha  117.77808
_cell_angle_beta   90.00000
_cell_angle_gamma  118.16877
_cell_volume       100.81454
_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 0.66529 0.33058 0.83076 1.00000
  Fe2 Fe 0.33471 0.66942 0.16924 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00420 0.00839 0.83494 1.00000
  Ni2 Ni 0.66897 0.33794 0.16556 1.00000
  Ni3 Ni 0.33103 0.66206 0.83444 1.00000
  Ni4 Ni 0.66737 0.33473 0.50055 1.00000
  Ni5 Ni 0.33263 0.66527 0.49945 1.00000
  Ni6 Ni 0.99580 0.99161 0.16506 1.00000
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