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Sm6Ru2Pb

Alexandria ALEX

Alex-ID: agm005697049 · Space group: Immm (#71)

Basic Information

Formula
Sm6Ru2Pb
Alex-ID
agm005697049
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
503.85
ų
Cell a
8.6974
Å
Cell b
8.6974
Å
Cell c
8.6974
Å
α angle
104.87
°
β angle
110.76
°
γ angle
112.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Ru2Pb
Sm
12.00 · 66.7%
Ru
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-0.3246
eV/atom
Corrected total energy
-107.0444
eV
Raw total energy
-107.0444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
14.7522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Sm5RuPb2 Sm7Ru3

Computed at

2023-07-09 07:59:40.000292

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: agm005697049).

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 agm005697049
data_agm005697049
_cell_length_a     8.69736
_cell_length_b     8.69736
_cell_length_c     8.69736
_cell_angle_alpha  104.87296
_cell_angle_beta   110.76268
_cell_angle_gamma  112.88142
_cell_volume       503.84591
_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 0.52961 0.71239 0.81723 1.00000
  Sm2 Sm 0.47039 0.28761 0.18277 1.00000
  Sm3 Sm 0.10484 0.28761 0.81723 1.00000
  Sm4 Sm 0.89516 0.71239 0.18277 1.00000
  Sm5 Sm 0.79100 0.76277 0.55377 1.00000
  Sm6 Sm 0.20900 0.23723 0.44623 1.00000
  Sm7 Sm 0.20900 0.76277 0.97177 1.00000
  Sm8 Sm 0.79100 0.23723 0.02823 1.00000
  Sm9 Sm 0.68702 0.35750 0.67048 1.00000
  Sm10 Sm 0.31298 0.64250 0.32952 1.00000
  Sm11 Sm 0.31298 0.98346 0.67048 1.00000
  Sm12 Sm 0.68702 0.01654 0.32952 1.00000
  Ru1 Ru 0.50000 0.37446 0.87446 1.00000
  Ru2 Ru 0.50000 0.62554 0.12554 1.00000
  Ru3 Ru 0.67134 1.00000 0.67134 1.00000
  Ru4 Ru 0.32866 0.00000 0.32866 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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