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FeN

Alexandria ALEX

Alex-ID: agm002164530 · Space group: I4mm (#107)

Basic Information

Formula
FeN
Alex-ID
agm002164530
Elements
2
Sites
2
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
17.19
ų
Cell a
2.6640
Å
Cell b
3.0658
Å
Cell c
2.6638
Å
α angle
64.24
°
β angle
90.01
°
γ angle
64.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeN
Fe
1.00 · 50.0%
N
1.00 · 50.0%

Energy & Stability

Energy above hull
0.2906
eV/atom
Formation energy
-0.0172
eV/atom
Corrected total energy
-16.4496
eV
Raw total energy
-16.4496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
1.1328
Total magnetisation
0.9298
μB

Additional Information

Prototype ID

AB_532_spg107

Decomposition

FeN

Computed at

2023-03-26 11:19:35.425450

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: agm002164530).

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 agm002164530
data_agm002164530
_cell_length_a     2.66404
_cell_length_b     3.06580
_cell_length_c     2.66377
_cell_angle_alpha  64.23656
_cell_angle_beta   90.00514
_cell_angle_gamma  64.38614
_cell_volume       17.18804
_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 0.18689 0.88232 0.43717 1.00000
  N1 N 0.57162 0.11238 0.82220 1.00000
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