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U2Fe6C

Alexandria ALEX

Alex-ID: agm005809859 · Space group: Fm-3m (#225)

Basic Information

Formula
U2Fe6C
Alex-ID
agm005809859
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
111.68
ų
Cell a
5.4053
Å
Cell b
5.4053
Å
Cell c
5.4055
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Fe6C
U
2.00 · 22.2%
Fe
6.00 · 66.7%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1577
eV/atom
Corrected total energy
-83.9954
eV
Raw total energy
-83.9954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6391
Total magnetisation
3.0324
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

U2Fe6C

Computed at

2023-07-12 08:36:02.130439

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: agm005809859).

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 agm005809859
data_agm005809859
_cell_length_a     5.40532
_cell_length_b     5.40532
_cell_length_c     5.40546
_cell_angle_alpha  60.00128
_cell_angle_beta   60.00128
_cell_angle_gamma  60.00142
_cell_volume       111.67962
_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
  U1 U 0.25000 0.25000 0.24998 1.00000
  U2 U 0.75000 0.75000 0.75002 1.00000
  Fe1 Fe 0.24746 0.24746 0.75251 1.00000
  Fe2 Fe 0.24747 0.75255 0.24745 1.00000
  Fe3 Fe 0.75253 0.24745 0.75255 1.00000
  Fe4 Fe 0.75255 0.24747 0.24745 1.00000
  Fe5 Fe 0.24745 0.75253 0.75255 1.00000
  Fe6 Fe 0.75254 0.75254 0.24749 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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