Navigation

HEAS Data Platform · Materials Science Database

Sm2URu3

Alexandria ALEX

Alex-ID: agm005681986 · Space group: Cm (#8)

Basic Information

Formula
Sm2URu3
Alex-ID
agm005681986
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
134.69
ų
Cell a
4.0029
Å
Cell b
6.6697
Å
Cell c
5.9373
Å
α angle
66.92
°
β angle
70.30
°
γ angle
72.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2URu3
Sm
2.00 · 33.3%
U
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2210
eV/atom
Formation energy
-0.2316
eV/atom
Corrected total energy
-49.9524
eV
Raw total energy
-49.9524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1149
eV
DOS at Fermi level
4.8422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2942_spg8

Decomposition

Sm2URu3

Computed at

2023-08-24 16:36:22.314935

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: agm005681986).

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 agm005681986
data_agm005681986
_cell_length_a     4.00290
_cell_length_b     6.66970
_cell_length_c     5.93731
_cell_angle_alpha  66.92011
_cell_angle_beta   70.29991
_cell_angle_gamma  72.53756
_cell_volume       134.68674
_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 0.58414 0.15492 0.67681 1.00000
  Sm2 Sm 0.41506 0.79243 0.37745 1.00000
  U1 U 0.23714 0.44538 0.08034 1.00000
  Ru1 Ru 0.81503 0.59578 0.77417 1.00000
  Ru2 Ru 0.84250 0.17759 0.13741 1.00000
  Ru3 Ru 0.10614 0.83390 0.95382 1.00000
Get direct link