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Fe12Si4N

Alexandria ALEX

Alex-ID: agm099512994 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Fe12Si4N
Alex-ID
agm099512994
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
186.51
ų
Cell a
7.1495
Å
Cell b
7.1495
Å
Cell c
3.6487
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe12Si4N
Fe
12.00 · 70.6%
Si
4.00 · 23.5%
N
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
-0.2306
eV/atom
Corrected total energy
-135.1163
eV
Raw total energy
-135.1163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8659
Total magnetisation
19.3312
μB

Additional Information

Prototype ID

AB4C12_714_spg123

Decomposition

Fe3Si Si3N4 Fe

Computed at

2025-04-21 01:51:49

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: agm099512994).

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 agm099512994
data_agm099512994
_cell_length_a     7.14953
_cell_length_b     7.14953
_cell_length_c     3.64875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.50873
_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 0.50000 0.24123 0.50000 1.00000
  Fe2 Fe 0.00000 0.24982 0.50000 1.00000
  Fe3 Fe 0.50000 0.75877 0.50000 1.00000
  Fe4 Fe 0.00000 0.75018 0.50000 1.00000
  Fe5 Fe 0.24123 0.50000 0.50000 1.00000
  Fe6 Fe 0.75877 0.50000 0.50000 1.00000
  Fe7 Fe 0.24982 0.00000 0.50000 1.00000
  Fe8 Fe 0.75018 0.00000 0.50000 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.00000 0.50000 0.00000 1.00000
  Fe11 Fe 0.50000 0.00000 0.00000 1.00000
  Fe12 Fe 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.24801 0.24801 0.00000 1.00000
  Si2 Si 0.75199 0.24801 0.00000 1.00000
  Si3 Si 0.24801 0.75199 0.00000 1.00000
  Si4 Si 0.75199 0.75199 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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