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FeSiN

Alexandria ALEX

Alex-ID: agm002107101 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
FeSiN
Alex-ID
agm002107101
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
122.83
ų
Cell a
4.8783
Å
Cell b
2.7598
Å
Cell c
10.2351
Å
α angle
90.00
°
β angle
116.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSiN
Fe
4.00 · 33.3%
Si
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.5176
eV/atom
Formation energy
-0.3536
eV/atom
Corrected total energy
-91.5958
eV
Raw total energy
-91.5958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
1.2828
Total magnetisation
3.9640
μB

Additional Information

Prototype ID

ABC_4099_spg8

Decomposition

Fe3Si Si3N4 Fe

Computed at

2021-11-12 10:20:18.732784

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: agm002107101).

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 agm002107101
data_agm002107101
_cell_length_a     4.87830
_cell_length_b     2.75975
_cell_length_c     10.23507
_cell_angle_alpha  90.00000
_cell_angle_beta   116.95058
_cell_angle_gamma  90.00000
_cell_volume       122.82893
_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 0.34147 0.00000 0.05057 1.00000
  Fe2 Fe 0.34147 0.50000 0.55057 1.00000
  Fe3 Fe 0.92361 0.00000 0.32672 1.00000
  Fe4 Fe 0.92361 0.50000 0.82672 1.00000
  Si1 Si 0.34793 0.00000 0.82915 1.00000
  Si2 Si 0.34793 0.50000 0.32915 1.00000
  Si3 Si 0.79979 0.00000 0.61654 1.00000
  Si4 Si 0.79979 0.50000 0.11654 1.00000
  N1 N 0.48584 0.00000 0.27070 1.00000
  N2 N 0.48584 0.50000 0.77070 1.00000
  N3 N 0.04483 0.00000 0.52712 1.00000
  N4 N 0.04483 0.50000 0.02712 1.00000
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