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HEAS Data Platform · Materials Science Database

Y3U3Fe8

Alexandria ALEX

Alex-ID: agm005686539 · Space group: C2/m (#12)

Basic Information

Formula
Y3U3Fe8
Alex-ID
agm005686539
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.67
ų
Cell a
4.4943
Å
Cell b
7.5219
Å
Cell c
8.1353
Å
α angle
67.70
°
β angle
73.97
°
γ angle
72.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3U3Fe8
Y
3.00 · 21.4%
U
3.00 · 21.4%
Fe
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.0924
eV/atom
Corrected total energy
-122.2495
eV
Raw total energy
-122.2495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

YUFe2 Fe

Computed at

2023-06-29 12:22:27.744414

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: agm005686539).

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 agm005686539
data_agm005686539
_cell_length_a     4.49430
_cell_length_b     7.52192
_cell_length_c     8.13528
_cell_angle_alpha  67.70499
_cell_angle_beta   73.96512
_cell_angle_gamma  72.61768
_cell_volume       238.67135
_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
  Y1 Y 0.30344 0.77018 0.62294 1.00000
  Y2 Y 0.69656 0.22982 0.37706 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  U1 U 0.00000 0.50000 0.50000 1.00000
  U2 U 0.67341 0.69307 0.96012 1.00000
  U3 U 0.32659 0.30693 0.03988 1.00000
  Fe1 Fe 0.08823 0.18510 0.63844 1.00000
  Fe2 Fe 0.91177 0.81490 0.36156 1.00000
  Fe3 Fe 0.86949 0.43568 0.82533 1.00000
  Fe4 Fe 0.13051 0.56432 0.17467 1.00000
  Fe5 Fe 0.52902 0.70230 0.23965 1.00000
  Fe6 Fe 0.47098 0.29770 0.76035 1.00000
  Fe7 Fe 0.35179 0.04277 0.25364 1.00000
  Fe8 Fe 0.64821 0.95723 0.74636 1.00000
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