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HEAS Data Platform · Materials Science Database

FeCoNi4

Alexandria ALEX

Alex-ID: agm068963003 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
FeCoNi4
Alex-ID
agm068963003
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
65.96
ų
Cell a
5.6193
Å
Cell b
5.6193
Å
Cell c
3.5193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCoNi4
Fe
1.00 · 16.7%
Co
1.00 · 16.7%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.0472
eV/atom
Corrected total energy
-39.0055
eV
Raw total energy
-39.0055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.3698
Total magnetisation
6.6190
μB

Additional Information

Prototype ID

ABC4_1256_spg71

Decomposition

FeNi8 Co3Ni FeNi3

Computed at

2025-04-16 00:33:58

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: agm068963003).

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 agm068963003
data_agm068963003
_cell_length_a     5.61927
_cell_length_b     5.61927
_cell_length_c     3.51931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.59180
_cell_volume       65.95735
_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 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.16628 0.83372 0.00000 1.00000
  Ni2 Ni 0.83372 0.16628 0.00000 1.00000
  Ni3 Ni 0.66555 0.33445 0.50000 1.00000
  Ni4 Ni 0.33445 0.66555 0.50000 1.00000
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