Navigation

HEAS Data Platform · Materials Science Database

Fe2Co3N4

Alexandria ALEX

Alex-ID: agm005256249 · Space group: C2/c (#15)

Basic Information

Formula
Fe2Co3N4
Alex-ID
agm005256249
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
161.79
ų
Cell a
5.5129
Å
Cell b
5.5129
Å
Cell c
5.5073
Å
α angle
86.47
°
β angle
86.47
°
γ angle
75.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Co3N4
Fe
4.00 · 22.2%
Co
6.00 · 33.3%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2265
eV/atom
Formation energy
0.0380
eV/atom
Corrected total energy
-139.5290
eV
Raw total energy
-139.5290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7005
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_14_spg15

Decomposition

FeCoN2 Co

Computed at

2023-05-07 15:23:42.309750

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: agm005256249).

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 agm005256249
data_agm005256249
_cell_length_a     5.51291
_cell_length_b     5.51291
_cell_length_c     5.50731
_cell_angle_alpha  86.46559
_cell_angle_beta   86.46559
_cell_angle_gamma  75.83247
_cell_volume       161.79162
_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 0.83453 0.55249 0.66215 1.00000
  Fe2 Fe 0.44751 0.16547 0.83785 1.00000
  Fe3 Fe 0.16547 0.44751 0.33785 1.00000
  Fe4 Fe 0.55249 0.83453 0.16215 1.00000
  Co1 Co 0.98102 0.77764 0.00298 1.00000
  Co2 Co 0.22236 0.01898 0.49702 1.00000
  Co3 Co 0.01898 0.22236 0.99702 1.00000
  Co4 Co 0.77764 0.98102 0.50298 1.00000
  Co5 Co 0.35316 0.64684 0.75000 1.00000
  Co6 Co 0.64684 0.35316 0.25000 1.00000
  N1 N 0.08346 0.72200 0.53468 1.00000
  N2 N 0.27800 0.91654 0.96532 1.00000
  N3 N 0.91654 0.27800 0.46532 1.00000
  N4 N 0.72200 0.08346 0.03468 1.00000
  N5 N 0.75539 0.56482 0.98981 1.00000
  N6 N 0.43518 0.24461 0.51019 1.00000
  N7 N 0.24461 0.43518 0.01019 1.00000
  N8 N 0.56482 0.75539 0.48981 1.00000
Get direct link