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U3FeSn3Ru2

Alexandria ALEX

Alex-ID: agm032162707 · Space group: P-62m (#189)

Basic Information

Formula
U3FeSn3Ru2
Alex-ID
agm032162707
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
182.21
ų
Cell a
7.2929
Å
Cell b
7.2929
Å
Cell c
3.9558
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3FeSn3Ru2
U
3.00 · 33.3%
Fe
1.00 · 11.1%
Sn
3.00 · 33.3%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.2025
eV/atom
Corrected total energy
-74.7096
eV
Raw total energy
-74.7096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0536
Total magnetisation
4.0497
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

U2SnRu2 USn3 UFeSn Sn7Ru3

Computed at

2025-01-02 08:54:45

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: agm032162707).

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 agm032162707
data_agm032162707
_cell_length_a     7.29287
_cell_length_b     7.29287
_cell_length_c     3.95583
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       182.20701
_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 0.58823 0.50000 1.00000
  U2 U 0.58823 0.00000 0.50000 1.00000
  U3 U 0.41177 0.41177 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.75248 0.75248 0.00000 1.00000
  Sn2 Sn 0.24752 0.00000 0.00000 1.00000
  Sn3 Sn 0.00000 0.24752 0.00000 1.00000
  Ru1 Ru 0.33333 0.66667 0.00000 1.00000
  Ru2 Ru 0.66667 0.33333 0.00000 1.00000
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