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Fe3C

Alexandria ALEX

Alex-ID: agm005490053 · Space group: Cmcm (#63)

Basic Information

Formula
Fe3C
Alex-ID
agm005490053
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
83.25
ų
Cell a
5.5914
Å
Cell b
5.5914
Å
Cell c
2.6659
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3C
Fe
6.00 · 75.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4675
eV/atom
Formation energy
0.4675
eV/atom
Corrected total energy
-65.4840
eV
Raw total energy
-65.4840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.8503
Total magnetisation
13.0453
μB

Additional Information

Prototype ID

AB3_1587_spg63

Decomposition

C Fe

Computed at

2023-03-18 16:39:49.498044

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: agm005490053).

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 agm005490053
data_agm005490053
_cell_length_a     5.59137
_cell_length_b     5.59137
_cell_length_c     2.66590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  87.30062
_cell_volume       83.25264
_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 0.15267 0.84733 0.75000 1.00000
  Fe2 Fe 0.84733 0.15267 0.25000 1.00000
  Fe3 Fe 0.13364 0.38531 0.75000 1.00000
  Fe4 Fe 0.86636 0.61469 0.25000 1.00000
  Fe5 Fe 0.61469 0.86636 0.75000 1.00000
  Fe6 Fe 0.38531 0.13364 0.25000 1.00000
  C1 C 0.55110 0.44890 0.25000 1.00000
  C2 C 0.44890 0.55110 0.75000 1.00000
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