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UFe3

Alexandria ALEX

Alex-ID: agm010180752 · Space group: P6_3/mmc (#194)

Basic Information

Formula
UFe3
Alex-ID
agm010180752
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
218.19
ų
Cell a
5.3207
Å
Cell b
5.3207
Å
Cell c
8.9000
Å
α angle
89.98
°
β angle
90.02
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UFe3
U
4.00 · 25.0%
Fe
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.0497
eV/atom
Corrected total energy
-147.5001
eV
Raw total energy
-147.5001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
19.6634
Total magnetisation
13.9560
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

U2Fe3 Fe

Computed at

2025-04-06 13:26:01

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: agm010180752).

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 agm010180752
data_agm010180752
_cell_length_a     5.32073
_cell_length_b     5.32073
_cell_length_c     8.90003
_cell_angle_alpha  89.98056
_cell_angle_beta   90.01944
_cell_angle_gamma  120.00466
_cell_volume       218.19468
_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 0.00000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  U3 U 0.33351 0.66649 0.25002 1.00000
  U4 U 0.66649 0.33351 0.74998 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.00000 1.00000
  Fe4 Fe 0.50000 0.00000 0.50000 1.00000
  Fe5 Fe 0.00000 0.50000 0.50000 1.00000
  Fe6 Fe 0.50000 0.50000 0.50000 1.00000
  Fe7 Fe 0.34734 0.17341 0.25001 1.00000
  Fe8 Fe 0.82673 0.17327 0.25000 1.00000
  Fe9 Fe 0.82659 0.65266 0.25001 1.00000
  Fe10 Fe 0.65266 0.82659 0.74999 1.00000
  Fe11 Fe 0.17327 0.82673 0.75000 1.00000
  Fe12 Fe 0.17341 0.34734 0.74999 1.00000
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