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HEAS Data Platform · Materials Science Database

Fe4Co2Ni5

Alexandria ALEX

Alex-ID: agm005654573 · Space group: C2/m (#12)

Basic Information

Formula
Fe4Co2Ni5
Alex-ID
agm005654573
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.34
ų
Cell a
2.4572
Å
Cell b
6.0712
Å
Cell c
8.6033
Å
α angle
95.90
°
β angle
98.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Co2Ni5
Fe
4.00 · 36.4%
Co
2.00 · 18.2%
Ni
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1564
eV/atom
Formation energy
0.0819
eV/atom
Corrected total energy
-76.1167
eV
Raw total energy
-76.1167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
8.8669
Total magnetisation
16.8700
μB

Additional Information

Prototype ID

A2B4C5_175_spg12

Decomposition

Fe2CoNi5 Fe4Co3 FeNi3

Computed at

2023-06-21 13:26:17.702738

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: agm005654573).

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 agm005654573
data_agm005654573
_cell_length_a     2.45718
_cell_length_b     6.07117
_cell_length_c     8.60330
_cell_angle_alpha  95.90097
_cell_angle_beta   98.21016
_cell_angle_gamma  90.00000
_cell_volume       126.34116
_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 0.27141 0.18156 0.54281 1.00000
  Fe2 Fe 0.95536 0.65382 0.91073 1.00000
  Fe3 Fe 0.72859 0.81844 0.45719 1.00000
  Fe4 Fe 0.04464 0.34618 0.08927 1.00000
  Co1 Co 0.41186 0.29979 0.82372 1.00000
  Co2 Co 0.58814 0.70021 0.17628 1.00000
  Ni1 Ni 0.81666 0.52958 0.63331 1.00000
  Ni2 Ni 0.18334 0.47042 0.36669 1.00000
  Ni3 Ni 0.86827 0.94785 0.73655 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  Ni5 Ni 0.13173 0.05215 0.26345 1.00000
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