Navigation

HEAS Data Platform · Materials Science Database

Sm6SiRu2Cl3

Alexandria ALEX

Alex-ID: agm004627746 · Space group: C2/m (#12)

Basic Information

Formula
Sm6SiRu2Cl3
Alex-ID
agm004627746
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.08
ų
Cell a
7.1020
Å
Cell b
7.1020
Å
Cell c
7.7313
Å
α angle
98.80
°
β angle
98.80
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6SiRu2Cl3
Sm
6.00 · 50.0%
Si
1.00 · 8.3%
Ru
2.00 · 16.7%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-1.1003
eV/atom
Corrected total energy
-69.2810
eV
Raw total energy
-69.2810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4205
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sm5Ru2 SmSiRu Sm3RuCl3 Sm3SiCl3

Computed at

2022-06-29 18:19:12.628392

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: agm004627746).

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 agm004627746
data_agm004627746
_cell_length_a     7.10199
_cell_length_b     7.10199
_cell_length_c     7.73135
_cell_angle_alpha  98.80466
_cell_angle_beta   98.80466
_cell_angle_gamma  120.11027
_cell_volume       321.08447
_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 0.93193 0.58138 0.79204 1.00000
  Sm2 Sm 0.71916 0.71916 0.20877 1.00000
  Sm3 Sm 0.06807 0.41862 0.20796 1.00000
  Sm4 Sm 0.58138 0.93193 0.79204 1.00000
  Sm5 Sm 0.28084 0.28084 0.79123 1.00000
  Sm6 Sm 0.41862 0.06807 0.20796 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.33348 0.66652 0.00000 1.00000
  Ru2 Ru 0.66652 0.33348 0.00000 1.00000
  Cl1 Cl 0.16438 0.83562 0.50000 1.00000
  Cl2 Cl 0.83562 0.16438 0.50000 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
Get direct link