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AlFe2MoN4

Alexandria ALEX

Alex-ID: agm046780933 · Space group: P2/m (#10)

Basic Information

Formula
AlFe2MoN4
Alex-ID
agm046780933
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
75.89
ų
Cell a
2.9636
Å
Cell b
5.1277
Å
Cell c
5.2344
Å
α angle
72.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlFe2MoN4
Al
1.00 · 12.5%
Fe
2.00 · 25.0%
Mo
1.00 · 12.5%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3624
eV/atom
Formation energy
-0.3297
eV/atom
Corrected total energy
-65.9497
eV
Raw total energy
-65.9497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
3.3329
Total magnetisation
7.0745
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

Mo15N16 Fe3N FeN AlN

Computed at

2024-10-22 11:21:43.075510

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: agm046780933).

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 agm046780933
data_agm046780933
_cell_length_a     2.96360
_cell_length_b     5.12771
_cell_length_c     5.23442
_cell_angle_alpha  72.57086
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       75.89269
_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 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.72742 0.77398 1.00000
  N2 N 0.00000 0.27258 0.22602 1.00000
  N3 N 0.50000 0.73721 0.24551 1.00000
  N4 N 0.50000 0.26279 0.75449 1.00000
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