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Sm5U2Ru5

Alexandria ALEX

Alex-ID: agm005654359 · Space group: P-1 (#2)

Basic Information

Formula
Sm5U2Ru5
Alex-ID
agm005654359
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
286.24
ų
Cell a
5.2234
Å
Cell b
5.0237
Å
Cell c
11.8222
Å
α angle
90.51
°
β angle
78.51
°
γ angle
70.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5U2Ru5
Sm
5.00 · 41.7%
U
2.00 · 16.7%
Ru
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2250
eV/atom
Formation energy
-0.1534
eV/atom
Corrected total energy
-94.4143
eV
Raw total energy
-94.4143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_66_spg12

Decomposition

Sm3Ru Sm2URu3 U

Computed at

2023-06-19 07:10:02.841530

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: agm005654359).

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 agm005654359
data_agm005654359
_cell_length_a     5.22340
_cell_length_b     5.02374
_cell_length_c     11.82223
_cell_angle_alpha  90.51279
_cell_angle_beta   78.51016
_cell_angle_gamma  70.83610
_cell_volume       286.23603
_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
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.63888 0.68970 0.04618 1.00000
  Sm3 Sm 0.46171 0.79954 0.34918 1.00000
  Sm4 Sm 0.53829 0.20046 0.65082 1.00000
  Sm5 Sm 0.36112 0.31030 0.95382 1.00000
  U1 U 0.06313 0.80398 0.78930 1.00000
  U2 U 0.93687 0.19602 0.21070 1.00000
  Ru1 Ru 0.80865 0.09780 0.40199 1.00000
  Ru2 Ru 0.92228 0.39666 0.79864 1.00000
  Ru3 Ru 0.07772 0.60334 0.20136 1.00000
  Ru4 Ru 0.19135 0.90220 0.59801 1.00000
  Ru5 Ru 0.00000 0.00000 0.00000 1.00000
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