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Sm2ReRu3

Alexandria ALEX

Alex-ID: agm033781132 · Space group: R-3m (#166)

Basic Information

Formula
Sm2ReRu3
Alex-ID
agm033781132
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.38
ų
Cell a
5.2130
Å
Cell b
5.2130
Å
Cell c
5.2130
Å
α angle
65.61
°
β angle
65.61
°
γ angle
65.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ReRu3
Sm
2.00 · 33.3%
Re
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2059
eV/atom
Corrected total energy
-50.9583
eV
Raw total energy
-50.9583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7786
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Sm2ReRu3

Computed at

2025-04-13 17:19:40

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: agm033781132).

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 agm033781132
data_agm033781132
_cell_length_a     5.21304
_cell_length_b     5.21304
_cell_length_c     5.21304
_cell_angle_alpha  65.60992
_cell_angle_beta   65.60992
_cell_angle_gamma  65.60992
_cell_volume       112.37974
_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 0.37342 0.37342 0.37342 1.00000
  Sm2 Sm 0.62658 0.62658 0.62658 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
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