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Fe2C3

Alexandria ALEX

Alex-ID: agm005508196 · Space group: Fdd2 (#43)

Basic Information

Formula
Fe2C3
Alex-ID
agm005508196
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
86.62
ų
Cell a
7.8742
Å
Cell b
6.2414
Å
Cell c
5.2057
Å
α angle
86.43
°
β angle
52.29
°
γ angle
41.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2C3
Fe
4.00 · 40.0%
C
6.00 · 60.0%

Energy & Stability

Energy above hull
0.6520
eV/atom
Formation energy
0.6520
eV/atom
Corrected total energy
-82.6739
eV
Raw total energy
-82.6739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
6.2954
Total magnetisation
3.7248
μB

Additional Information

Prototype ID

A2B3_250_spg43

Decomposition

C Fe

Computed at

2023-03-19 17:16:11.503360

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: agm005508196).

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 agm005508196
data_agm005508196
_cell_length_a     7.87423
_cell_length_b     6.24143
_cell_length_c     5.20572
_cell_angle_alpha  86.42549
_cell_angle_beta   52.28818
_cell_angle_gamma  41.28633
_cell_volume       86.61981
_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 0.69522 0.13199 0.79540 1.00000
  Fe2 Fe 0.37739 0.79540 0.13199 1.00000
  Fe3 Fe 0.45460 0.87261 0.55478 1.00000
  Fe4 Fe 0.11801 0.55478 0.87261 1.00000
  C1 C 0.11680 0.30822 0.12772 1.00000
  C2 C 0.44726 0.12772 0.30822 1.00000
  C3 C 0.12228 0.80274 0.13320 1.00000
  C4 C 0.94178 0.13320 0.80274 1.00000
  C5 C 0.36333 0.13667 0.13667 1.00000
  C6 C 0.11333 0.88667 0.88667 1.00000
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