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SmYRu

Alexandria ALEX

Alex-ID: agm005673732 · Space group: P2_1/m (#11)

Basic Information

Formula
SmYRu
Alex-ID
agm005673732
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
446.73
ų
Cell a
4.3698
Å
Cell b
7.6184
Å
Cell c
13.4222
Å
α angle
88.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmYRu
Sm
6.00 · 33.3%
Y
6.00 · 33.3%
Ru
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.2543
eV/atom
Corrected total energy
-127.3522
eV
Raw total energy
-127.3522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0539
eV
DOS at Fermi level
8.2803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

Sm7Ru3 YRu2 Y2Ru

Computed at

2023-06-18 14:48:49.133133

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: agm005673732).

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 agm005673732
data_agm005673732
_cell_length_a     4.36981
_cell_length_b     7.61839
_cell_length_c     13.42222
_cell_angle_alpha  88.76151
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       446.73417
_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 0.75000 0.52882 0.38108 1.00000
  Sm2 Sm 0.25000 0.97620 0.71222 1.00000
  Sm3 Sm 0.75000 0.02380 0.28778 1.00000
  Sm4 Sm 0.75000 0.64011 0.07937 1.00000
  Sm5 Sm 0.25000 0.47118 0.61892 1.00000
  Sm6 Sm 0.25000 0.35989 0.92063 1.00000
  Y1 Y 0.25000 0.98296 0.09271 1.00000
  Y2 Y 0.25000 0.84866 0.45835 1.00000
  Y3 Y 0.75000 0.63113 0.79357 1.00000
  Y4 Y 0.75000 0.15134 0.54165 1.00000
  Y5 Y 0.25000 0.36887 0.20643 1.00000
  Y6 Y 0.75000 0.01704 0.90729 1.00000
  Ru1 Ru 0.25000 0.75929 0.91634 1.00000
  Ru2 Ru 0.75000 0.26849 0.74634 1.00000
  Ru3 Ru 0.75000 0.75845 0.58561 1.00000
  Ru4 Ru 0.75000 0.24071 0.08366 1.00000
  Ru5 Ru 0.25000 0.24155 0.41439 1.00000
  Ru6 Ru 0.25000 0.73151 0.25366 1.00000
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