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FeSiCN

Alexandria ALEX

Alex-ID: agm002016262 · Space group: R3m (#160)

Basic Information

Formula
FeSiCN
Alex-ID
agm002016262
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
40.11
ų
Cell a
3.0107
Å
Cell b
3.0112
Å
Cell c
5.3965
Å
α angle
90.00
°
β angle
73.80
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSiCN
C
1.00 · 25.0%
Si
1.00 · 25.0%
Fe
1.00 · 25.0%
N
1.00 · 25.0%

Energy & Stability

Energy above hull
0.5766
eV/atom
Formation energy
-0.0768
eV/atom
Corrected total energy
-31.3694
eV
Raw total energy
-31.3694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_109_spg8

Decomposition

Fe3Si Si3N4 Fe C

Computed at

2021-09-17 17:44:28

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: agm002016262).

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 agm002016262
data_agm002016262
_cell_length_a     3.01072
_cell_length_b     3.01123
_cell_length_c     5.39652
_cell_angle_alpha  90.00104
_cell_angle_beta   73.79569
_cell_angle_gamma  59.99317
_cell_volume       40.10664
_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
  C1 C 0.34461 0.42396 0.10261 1.00000
  Si1 Si 0.27459 0.95906 0.70768 1.00000
  Fe1 Fe 0.97725 0.10766 0.15371 1.00000
  N1 N 0.69750 0.24759 0.57330 1.00000
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