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Fe8Co4N

Alexandria ALEX

Alex-ID: agm097501299 · Space group: Cm (#8)

Basic Information

Formula
Fe8Co4N
Alex-ID
agm097501299
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
144.84
ų
Cell a
2.5233
Å
Cell b
8.2456
Å
Cell c
7.9648
Å
α angle
61.12
°
β angle
90.00
°
γ angle
93.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe8Co4N
Fe
8.00 · 61.5%
Co
4.00 · 30.8%
N
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
0.0089
eV/atom
Corrected total energy
-104.0328
eV
Raw total energy
-104.0328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.0001
Total magnetisation
25.9217
μB

Additional Information

Prototype ID

AB4C8_1624_spg1

Decomposition

Fe5Co3 Fe2Co FeN

Computed at

2025-06-17 16:42:15

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: agm097501299).

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 agm097501299
data_agm097501299
_cell_length_a     2.52333
_cell_length_b     8.24556
_cell_length_c     7.96483
_cell_angle_alpha  61.12172
_cell_angle_beta   90.00381
_cell_angle_gamma  93.05223
_cell_volume       144.84263
_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 0.65078 0.15448 0.16839 1.00000
  Fe2 Fe 0.65348 0.64818 0.17592 1.00000
  Fe3 Fe 0.66087 0.65666 0.67166 1.00000
  Fe4 Fe 0.65080 0.15451 0.67711 1.00000
  Fe5 Fe 0.34013 0.81553 0.34887 1.00000
  Fe6 Fe 0.30797 0.31660 0.34171 1.00000
  Fe7 Fe 0.21535 0.34930 0.82533 1.00000
  Fe8 Fe 0.34015 0.81554 0.83557 1.00000
  Co1 Co 0.09300 0.95791 0.02105 1.00000
  Co2 Co 0.96604 0.49364 0.00976 1.00000
  Co3 Co 0.96605 0.49363 0.49661 1.00000
  Co4 Co 0.99649 0.98901 0.50551 1.00000
  N1 N 0.65889 0.15500 0.92250 1.00000
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