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FeSi2C

Alexandria ALEX

Alex-ID: agm002808046 · Space group: I-42d (#122)

Basic Information

Formula
FeSi2C
Alex-ID
agm002808046
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
103.12
ų
Cell a
5.3457
Å
Cell b
5.3457
Å
Cell c
5.2258
Å
α angle
59.24
°
β angle
59.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSi2C
C
2.00 · 25.0%
Si
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7849
eV/atom
Formation energy
0.4270
eV/atom
Corrected total energy
-53.6488
eV
Raw total energy
-53.6488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8990
Total magnetisation
3.9398
μB

Additional Information

Prototype ID

ABC2_147_spg122

Decomposition

SiC FeSi

Computed at

2016-03-19 07:53:22

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: agm002808046).

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 agm002808046
data_agm002808046
_cell_length_a     5.34570
_cell_length_b     5.34570
_cell_length_c     5.22581
_cell_angle_alpha  59.23818
_cell_angle_beta   59.23818
_cell_angle_gamma  90.00000
_cell_volume       103.11679
_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 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.55597 0.12500 0.25000 1.00000
  Si2 Si 0.19403 0.62500 0.25000 1.00000
  Si3 Si 0.37500 0.44403 0.75000 1.00000
  Si4 Si 0.87500 0.80597 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
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