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Fe5C

Alexandria ALEX

Alex-ID: agm005462833 · Space group: Cmmm (#65)

Basic Information

Formula
Fe5C
Alex-ID
agm005462833
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
61.00
ų
Cell a
6.5705
Å
Cell b
6.5705
Å
Cell c
3.8366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5C
Fe
5.00 · 83.3%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4639
eV/atom
Formation energy
0.4639
eV/atom
Corrected total energy
-48.7538
eV
Raw total energy
-48.7538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
6.9832
Total magnetisation
3.1016
μB

Additional Information

Prototype ID

AB5_32_spg38

Decomposition

C Fe

Computed at

2023-03-19 07:42:22.888242

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: agm005462833).

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 agm005462833
data_agm005462833
_cell_length_a     6.57051
_cell_length_b     6.57051
_cell_length_c     3.83658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.39093
_cell_volume       60.99722
_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 0.88076 0.11924 0.00000 1.00000
  Fe2 Fe 0.11924 0.88076 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.32221 0.67779 0.50000 1.00000
  Fe5 Fe 0.67779 0.32221 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
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