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FeC2

Alexandria ALEX

Alex-ID: agm005453216 · Space group: C2/m (#12)

Basic Information

Formula
FeC2
Alex-ID
agm005453216
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
46.10
ų
Cell a
3.5756
Å
Cell b
3.5756
Å
Cell c
5.5133
Å
α angle
72.82
°
β angle
72.82
°
γ angle
43.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeC2
Fe
2.00 · 33.3%
C
4.00 · 66.7%

Energy & Stability

Energy above hull
1.0059
eV/atom
Formation energy
1.0059
eV/atom
Corrected total energy
-47.7856
eV
Raw total energy
-47.7856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
2.9400
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2_67_spg12

Decomposition

C Fe

Computed at

2023-03-19 07:11:54.489298

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: agm005453216).

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 agm005453216
data_agm005453216
_cell_length_a     3.57564
_cell_length_b     3.57564
_cell_length_c     5.51333
_cell_angle_alpha  72.81921
_cell_angle_beta   72.81921
_cell_angle_gamma  43.62384
_cell_volume       46.10476
_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 0.71967 0.71967 0.27640 1.00000
  Fe2 Fe 0.28033 0.28033 0.72360 1.00000
  C1 C 0.03350 0.03350 0.60661 1.00000
  C2 C 0.38747 0.38747 0.02841 1.00000
  C3 C 0.61253 0.61253 0.97159 1.00000
  C4 C 0.96650 0.96650 0.39339 1.00000
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