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U6Fe8C

Alexandria ALEX

Alex-ID: agm072897299 · Space group: P-1 (#2)

Basic Information

Formula
U6Fe8C
Alex-ID
agm072897299
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
230.79
ų
Cell a
4.7333
Å
Cell b
7.2449
Å
Cell c
7.9191
Å
α angle
116.76
°
β angle
96.16
°
γ angle
102.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6Fe8C
U
6.00 · 40.0%
Fe
8.00 · 53.3%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
-0.0268
eV/atom
Corrected total energy
-145.0560
eV
Raw total energy
-145.0560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
19.4011
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

AB6C8_273_spg2

Decomposition

U2Fe3 U2C U11(Fe2C3)6

Computed at

2024-10-05 17:50:54.765353

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: agm072897299).

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 agm072897299
data_agm072897299
_cell_length_a     4.73332
_cell_length_b     7.24492
_cell_length_c     7.91913
_cell_angle_alpha  116.75523
_cell_angle_beta   96.15726
_cell_angle_gamma  102.03216
_cell_volume       230.79129
_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 0.48074 0.15557 0.44833 1.00000
  U2 U 0.02835 0.66233 0.76090 1.00000
  U3 U 0.25213 0.23826 0.88565 1.00000
  U4 U 0.51926 0.84443 0.55167 1.00000
  U5 U 0.97165 0.33767 0.23910 1.00000
  U6 U 0.74787 0.76174 0.11435 1.00000
  Fe1 Fe 0.37253 0.03655 0.14051 1.00000
  Fe2 Fe 0.62747 0.96345 0.85949 1.00000
  Fe3 Fe 0.02072 0.81475 0.46915 1.00000
  Fe4 Fe 0.59676 0.46241 0.31250 1.00000
  Fe5 Fe 0.29066 0.67590 0.15628 1.00000
  Fe6 Fe 0.97928 0.18525 0.53085 1.00000
  Fe7 Fe 0.40324 0.53759 0.68750 1.00000
  Fe8 Fe 0.70934 0.32410 0.84372 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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