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Fe3C2

Alexandria ALEX

Alex-ID: agm005506243 · Space group: Fdd2 (#43)

Basic Information

Formula
Fe3C2
Alex-ID
agm005506243
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
88.89
ų
Cell a
7.2317
Å
Cell b
5.8384
Å
Cell c
4.9197
Å
α angle
84.01
°
β angle
53.41
°
γ angle
42.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3C2
Fe
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2011
eV/atom
Formation energy
0.2011
eV/atom
Corrected total energy
-85.6607
eV
Raw total energy
-85.6607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
10.2594
Total magnetisation
3.8266
μB

Additional Information

Prototype ID

A2B3_99_spg43

Decomposition

C Fe

Computed at

2023-03-19 17:07:06.637183

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: agm005506243).

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 agm005506243
data_agm005506243
_cell_length_a     7.23173
_cell_length_b     5.83840
_cell_length_c     4.91969
_cell_angle_alpha  84.01236
_cell_angle_beta   53.41056
_cell_angle_gamma  42.57708
_cell_volume       88.89427
_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 0.22297 0.43761 0.75540 1.00000
  Fe2 Fe 0.58402 0.75540 0.43761 1.00000
  Fe3 Fe 0.81239 0.02703 0.66598 1.00000
  Fe4 Fe 0.49460 0.66598 0.02703 1.00000
  Fe5 Fe 0.89169 0.10831 0.10831 1.00000
  Fe6 Fe 0.14169 0.35831 0.35831 1.00000
  C1 C 0.40089 0.43401 0.26467 1.00000
  C2 C 0.90043 0.26467 0.43401 1.00000
  C3 C 0.81599 0.84911 0.34957 1.00000
  C4 C 0.98533 0.34957 0.84911 1.00000
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