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HEAS Data Platform · Materials Science Database

Fe2CoNi3

Alexandria ALEX

Alex-ID: agm036336950 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Fe2CoNi3
Alex-ID
agm036336950
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
134.23
ų
Cell a
3.5664
Å
Cell b
5.0242
Å
Cell c
7.4911
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2CoNi3
Fe
4.00 · 33.3%
Co
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.0518
eV/atom
Corrected total energy
-83.4228
eV
Raw total energy
-83.4228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.9576
Total magnetisation
17.8360
μB

Additional Information

Prototype ID

AB2C3_912_spg51

Decomposition

Fe2CoNi5 Fe4Co3 FeNi3

Computed at

2025-04-13 20:34:25

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: agm036336950).

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 agm036336950
data_agm036336950
_cell_length_a     3.56639
_cell_length_b     5.02423
_cell_length_c     7.49113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.22888
_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 0.50000 0.63290 0.16600 1.00000
  Fe2 Fe 0.50000 0.13290 0.83400 1.00000
  Fe3 Fe 0.00000 0.36469 0.34152 1.00000
  Fe4 Fe 0.00000 0.86469 0.65848 1.00000
  Co1 Co 0.50000 0.62100 0.49944 1.00000
  Co2 Co 0.50000 0.12100 0.50056 1.00000
  Ni1 Ni 0.00000 0.38002 0.00397 1.00000
  Ni2 Ni 0.00000 0.88002 0.99603 1.00000
  Ni3 Ni 0.50000 0.62827 0.83268 1.00000
  Ni4 Ni 0.50000 0.12827 0.16732 1.00000
  Ni5 Ni 0.00000 0.37297 0.67039 1.00000
  Ni6 Ni 0.00000 0.87297 0.32961 1.00000
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