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AlFe2N3

Alexandria ALEX

Alex-ID: agm005291315 · Space group: Cmc2_1 (#36)

Basic Information

Formula
AlFe2N3
Alex-ID
agm005291315
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
120.61
ų
Cell a
5.3322
Å
Cell b
5.3322
Å
Cell c
4.9692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFe2N3
Al
2.00 · 16.7%
Fe
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2873
eV/atom
Formation energy
-0.4498
eV/atom
Corrected total energy
-94.4547
eV
Raw total energy
-94.4547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
7.3443
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_42_spg36

Decomposition

FeN AlN

Computed at

2023-05-05 07:26:56.746454

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: agm005291315).

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 agm005291315
data_agm005291315
_cell_length_a     5.33222
_cell_length_b     5.33222
_cell_length_c     4.96918
_cell_angle_alpha  89.99985
_cell_angle_beta   89.99985
_cell_angle_gamma  121.38895
_cell_volume       120.60926
_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 0.66806 0.66806 0.00033 1.00000
  Al2 Al 0.33194 0.33194 0.50034 1.00000
  Fe1 Fe 0.99391 0.34610 0.98886 1.00000
  Fe2 Fe 0.34610 0.99391 0.98886 1.00000
  Fe3 Fe 0.00609 0.65390 0.48886 1.00000
  Fe4 Fe 0.65390 0.00609 0.48886 1.00000
  N1 N 0.99771 0.32425 0.35743 1.00000
  N2 N 0.32425 0.99771 0.35743 1.00000
  N3 N 0.00229 0.67575 0.85743 1.00000
  N4 N 0.67575 0.00229 0.85743 1.00000
  N5 N 0.67267 0.67267 0.37909 1.00000
  N6 N 0.32733 0.32733 0.87909 1.00000
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