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Sm5YRu3

Alexandria ALEX

Alex-ID: agm072708024 · Space group: P6/mmm (#191)

Basic Information

Formula
Sm5YRu3
Alex-ID
agm072708024
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
246.03
ų
Cell a
6.0901
Å
Cell b
6.0901
Å
Cell c
7.6595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5YRu3
Sm
5.00 · 55.6%
Y
1.00 · 11.1%
Ru
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1559
eV/atom
Formation energy
-0.1236
eV/atom
Corrected total energy
-59.0208
eV
Raw total energy
-59.0208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
7.4170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Sm7Ru3 YRu2 Y2Ru

Computed at

2024-09-24 23:43:16.576653

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: agm072708024).

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 agm072708024
data_agm072708024
_cell_length_a     6.09010
_cell_length_b     6.09010
_cell_length_c     7.65954
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       246.02653
_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 0.00000 0.50000 1.00000
  Sm2 Sm 0.66667 0.33333 0.77701 1.00000
  Sm3 Sm 0.33333 0.66667 0.22299 1.00000
  Sm4 Sm 0.33333 0.66667 0.77701 1.00000
  Sm5 Sm 0.66667 0.33333 0.22299 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
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