Navigation

HEAS Data Platform · Materials Science Database

Fe3C2

Alexandria ALEX

Alex-ID: agm005409011 · Space group: R-3m (#166)

Basic Information

Formula
Fe3C2
Alex-ID
agm005409011
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
45.81
ų
Cell a
6.4505
Å
Cell b
6.4505
Å
Cell c
6.4505
Å
α angle
26.11
°
β angle
26.11
°
γ angle
26.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3C2
Fe
3.00 · 60.0%
C
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3166
eV/atom
Formation energy
0.3166
eV/atom
Corrected total energy
-42.2527
eV
Raw total energy
-42.2527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
5.2411
Total magnetisation
3.2439
μB

Additional Information

Prototype ID

A2B3_11_spg166

Decomposition

C Fe

Computed at

2023-03-17 11:23:50.863163

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: agm005409011).

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 agm005409011
data_agm005409011
_cell_length_a     6.45052
_cell_length_b     6.45052
_cell_length_c     6.45052
_cell_angle_alpha  26.11318
_cell_angle_beta   26.11318
_cell_angle_gamma  26.11318
_cell_volume       45.80943
_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 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.77392 0.77392 0.77392 1.00000
  Fe3 Fe 0.22608 0.22608 0.22608 1.00000
  C1 C 0.39900 0.39900 0.39900 1.00000
  C2 C 0.60100 0.60100 0.60100 1.00000
Get direct link