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Fe(CoN)2

Alexandria ALEX

Alex-ID: agm005243543 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Fe(CoN)2
Alex-ID
agm005243543
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
113.17
ų
Cell a
5.2909
Å
Cell b
5.2909
Å
Cell c
4.7784
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(CoN)2
Fe
2.00 · 20.0%
Co
4.00 · 40.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2210
eV/atom
Formation energy
0.0513
eV/atom
Corrected total energy
-76.7172
eV
Raw total energy
-76.7172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
8.3927
Total magnetisation
2.6160
μB

Additional Information

Prototype ID

AB2C2_1020_spg36

Decomposition

FeCoN2 Co

Computed at

2023-04-21 07:28:27.350562

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: agm005243543).

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 agm005243543
data_agm005243543
_cell_length_a     5.29087
_cell_length_b     5.29087
_cell_length_c     4.77842
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.21572
_cell_volume       113.17045
_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 0.87751 0.87751 0.59415 1.00000
  Fe2 Fe 0.12249 0.12249 0.09415 1.00000
  Co1 Co 0.62397 0.15773 0.83432 1.00000
  Co2 Co 0.15773 0.62397 0.83432 1.00000
  Co3 Co 0.37603 0.84227 0.33432 1.00000
  Co4 Co 0.84227 0.37603 0.33432 1.00000
  N1 N 0.48168 0.19469 0.16540 1.00000
  N2 N 0.19469 0.48168 0.16540 1.00000
  N3 N 0.51832 0.80531 0.66540 1.00000
  N4 N 0.80531 0.51832 0.66540 1.00000
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