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AlFeN2

Alexandria ALEX

Alex-ID: agm005262844 · Space group: Pna2_1 (#33)

Basic Information

Formula
AlFeN2
Alex-ID
agm005262844
Elements
3
Sites
16
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
165.08
ų
Cell a
4.9477
Å
Cell b
5.3721
Å
Cell c
6.2109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFeN2
Al
4.00 · 25.0%
Fe
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3496
eV/atom
Formation energy
-0.6022
eV/atom
Corrected total energy
-122.0881
eV
Raw total energy
-122.0881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
9.7311
Total magnetisation
1.0857
μB

Additional Information

Prototype ID

ABC2_123_spg33

Decomposition

FeN AlN

Computed at

2023-05-07 07:48:02.655429

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: agm005262844).

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 agm005262844
data_agm005262844
_cell_length_a     4.94767
_cell_length_b     5.37212
_cell_length_c     6.21086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.08151
_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
  Al1 Al 0.00339 0.58644 0.37632 1.00000
  Al2 Al 0.50339 0.41356 0.62368 1.00000
  Al3 Al 0.50339 0.91356 0.87632 1.00000
  Al4 Al 0.00339 0.08644 0.12368 1.00000
  Fe1 Fe 0.99893 0.57505 0.87609 1.00000
  Fe2 Fe 0.49893 0.42495 0.12391 1.00000
  Fe3 Fe 0.49893 0.92495 0.37609 1.00000
  Fe4 Fe 0.99893 0.07505 0.62391 1.00000
  N1 N 0.39112 0.59033 0.37453 1.00000
  N2 N 0.89112 0.40967 0.62547 1.00000
  N3 N 0.89112 0.90967 0.87453 1.00000
  N4 N 0.39112 0.09033 0.12547 1.00000
  N5 N 0.37656 0.58419 0.87010 1.00000
  N6 N 0.87656 0.41581 0.12990 1.00000
  N7 N 0.87656 0.91581 0.37010 1.00000
  N8 N 0.37656 0.08419 0.62990 1.00000
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