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Fe5C

Alexandria ALEX

Alex-ID: agm005453211 · Space group: Cm (#8)

Basic Information

Formula
Fe5C
Alex-ID
agm005453211
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
62.82
ų
Cell a
4.2026
Å
Cell b
4.2026
Å
Cell c
6.1750
Å
α angle
77.48
°
β angle
77.48
°
γ angle
36.27
°

Composition

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

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
0.1688
eV/atom
Corrected total energy
-50.5243
eV
Raw total energy
-50.5243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
4.8378
Total magnetisation
10.1216
μB

Additional Information

Prototype ID

AB5_274_spg8

Decomposition

C Fe

Computed at

2023-03-19 07:41:12.872292

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: agm005453211).

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 agm005453211
data_agm005453211
_cell_length_a     4.20259
_cell_length_b     4.20259
_cell_length_c     6.17503
_cell_angle_alpha  77.47667
_cell_angle_beta   77.47667
_cell_angle_gamma  36.27155
_cell_volume       62.82039
_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 0.73560 0.73560 0.61337 1.00000
  Fe2 Fe 0.34024 0.34024 0.24366 1.00000
  Fe3 Fe 0.43151 0.43151 0.80931 1.00000
  Fe4 Fe 0.03925 0.03925 0.42654 1.00000
  Fe5 Fe 0.65679 0.65679 0.03562 1.00000
  C1 C 0.96327 0.96327 0.03815 1.00000
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