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Fe3N

Alexandria ALEX

Alex-ID: agm005280034 · Space group: Pnma (#62)

Basic Information

Formula
Fe3N
Alex-ID
agm005280034
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
155.82
ų
Cell a
4.4775
Å
Cell b
4.9283
Å
Cell c
7.0611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3N
Fe
12.00 · 75.0%
N
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
-0.0396
eV/atom
Corrected total energy
-133.9951
eV
Raw total energy
-133.9951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.1183
Total magnetisation
22.7876
μB

Additional Information

Prototype ID

AB3_62_spg62

Decomposition

Fe3N

Computed at

2023-05-07 07:57:34.368488

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: agm005280034).

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 agm005280034
data_agm005280034
_cell_length_a     4.47750
_cell_length_b     4.92832
_cell_length_c     7.06115
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.81513
_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 0.68312 0.55576 0.25000 1.00000
  Fe2 Fe 0.81688 0.05576 0.25000 1.00000
  Fe3 Fe 0.31688 0.44424 0.75000 1.00000
  Fe4 Fe 0.18312 0.94424 0.75000 1.00000
  Fe5 Fe 0.18594 0.67262 0.42429 1.00000
  Fe6 Fe 0.31406 0.17262 0.07571 1.00000
  Fe7 Fe 0.81406 0.32738 0.92429 1.00000
  Fe8 Fe 0.68594 0.82738 0.57571 1.00000
  Fe9 Fe 0.81406 0.32738 0.57571 1.00000
  Fe10 Fe 0.68594 0.82738 0.92429 1.00000
  Fe11 Fe 0.18594 0.67262 0.07571 1.00000
  Fe12 Fe 0.31406 0.17262 0.42429 1.00000
  N1 N 0.43484 0.88140 0.25000 1.00000
  N2 N 0.06516 0.38140 0.25000 1.00000
  N3 N 0.56516 0.11860 0.75000 1.00000
  N4 N 0.93484 0.61860 0.75000 1.00000
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