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UFeRu

Alexandria ALEX

Alex-ID: agm005687469 · Space group: P2_1/m (#11)

Basic Information

Formula
UFeRu
Alex-ID
agm005687469
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
96.05
ų
Cell a
4.4927
Å
Cell b
4.6115
Å
Cell c
4.9723
Å
α angle
90.00
°
β angle
111.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UFeRu
U
2.00 · 33.3%
Fe
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.1851
eV/atom
Corrected total energy
-59.1639
eV
Raw total energy
-59.1639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0414
eV
DOS at Fermi level
5.8536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9741_spg8

Decomposition

URu3 U2Fe3

Computed at

2023-06-17 08:27:04.551393

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: agm005687469).

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 agm005687469
data_agm005687469
_cell_length_a     4.49275
_cell_length_b     4.61147
_cell_length_c     4.97228
_cell_angle_alpha  90.00043
_cell_angle_beta   111.19024
_cell_angle_gamma  90.00039
_cell_volume       96.05127
_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 0.79637 0.29111 0.96433 1.00000
  U2 U 0.44849 0.79112 0.54797 1.00000
  Fe1 Fe 0.46189 0.29112 0.18506 1.00000
  Fe2 Fe 0.78297 0.79111 0.32724 1.00000
  Ru1 Ru 0.04151 0.29112 0.59056 1.00000
  Ru2 Ru 0.20335 0.79112 0.92174 1.00000
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