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Sm2URu2

Alexandria ALEX

Alex-ID: agm005828792 · Space group: C2/c (#15)

Basic Information

Formula
Sm2URu2
Alex-ID
agm005828792
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
235.85
ų
Cell a
5.8944
Å
Cell b
5.8944
Å
Cell c
7.8056
Å
α angle
82.08
°
β angle
82.08
°
γ angle
61.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2URu2
Sm
4.00 · 40.0%
U
2.00 · 20.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.3295
eV/atom
Corrected total energy
-81.8693
eV
Raw total energy
-81.8693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
14.7172
Total magnetisation
0.0567
μB

Additional Information

Prototype ID

AB2C2_182_spg15

Decomposition

Sm3Ru Sm2URu3 U

Computed at

2023-08-04 07:37:22.780491

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: agm005828792).

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 agm005828792
data_agm005828792
_cell_length_a     5.89444
_cell_length_b     5.89444
_cell_length_c     7.80561
_cell_angle_alpha  82.07800
_cell_angle_beta   82.07800
_cell_angle_gamma  61.77361
_cell_volume       235.85027
_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 0.47120 0.22770 0.15084 1.00000
  Sm2 Sm 0.77230 0.52880 0.34916 1.00000
  Sm3 Sm 0.52880 0.77230 0.84916 1.00000
  Sm4 Sm 0.22770 0.47120 0.65084 1.00000
  U1 U 0.13558 0.86442 0.25000 1.00000
  U2 U 0.86442 0.13558 0.75000 1.00000
  Ru1 Ru 0.75447 0.00123 0.51568 1.00000
  Ru2 Ru 0.99877 0.24553 0.98432 1.00000
  Ru3 Ru 0.24553 0.99877 0.48432 1.00000
  Ru4 Ru 0.00123 0.75447 0.01568 1.00000
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