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Mg2FeN

Alexandria ALEX

Alex-ID: agm002860184 · Space group: I-42d (#122)

Basic Information

Formula
Mg2FeN
Alex-ID
agm002860184
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
122.17
ų
Cell a
8.3188
Å
Cell b
8.3188
Å
Cell c
6.1415
Å
α angle
47.37
°
β angle
47.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2FeN
Mg
4.00 · 50.0%
Fe
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3944
eV/atom
Formation energy
-0.1733
eV/atom
Corrected total energy
-40.5950
eV
Raw total energy
-40.5950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Mg3N2 Mg Fe

Computed at

2017-01-04 08:44:44

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: agm002860184).

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 agm002860184
data_agm002860184
_cell_length_a     8.31879
_cell_length_b     8.31879
_cell_length_c     6.14148
_cell_angle_alpha  47.36995
_cell_angle_beta   47.36995
_cell_angle_gamma  90.00000
_cell_volume       122.17128
_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
  Mg1 Mg 0.46289 0.12500 0.25000 1.00000
  Mg2 Mg 0.28711 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.53711 0.75000 1.00000
  Mg4 Mg 0.87500 0.71289 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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