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Fe5C4

Alexandria ALEX

Alex-ID: agm005505028 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe5C4
Alex-ID
agm005505028
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
101.66
ų
Cell a
6.5705
Å
Cell b
6.5705
Å
Cell c
6.5705
Å
α angle
91.97
°
β angle
91.97
°
γ angle
158.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5C4
Fe
5.00 · 55.6%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.8320
eV/atom
Formation energy
0.8320
eV/atom
Corrected total energy
-71.7212
eV
Raw total energy
-71.7212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
7.9854
Total magnetisation
0.4606
μB

Additional Information

Prototype ID

A4B5_13_spg139

Decomposition

C Fe

Computed at

2023-03-19 12:14:03.448470

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: agm005505028).

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 agm005505028
data_agm005505028
_cell_length_a     6.57050
_cell_length_b     6.57050
_cell_length_c     6.57050
_cell_angle_alpha  91.97377
_cell_angle_beta   91.97377
_cell_angle_gamma  158.60944
_cell_volume       101.65954
_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 0.33493 0.33493 0.66986 1.00000
  Fe3 Fe 0.66507 0.66507 0.33014 1.00000
  Fe4 Fe 0.66507 0.33493 0.00000 1.00000
  Fe5 Fe 0.33493 0.66507 0.00000 1.00000
  C1 C 0.20873 0.00000 0.20873 1.00000
  C2 C 0.79127 0.00000 0.79127 1.00000
  C3 C 0.00000 0.20873 0.20873 1.00000
  C4 C 0.00000 0.79127 0.79127 1.00000
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