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Sm8SiS6

Alexandria ALEX

Alex-ID: agm006011920 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Sm8SiS6
Alex-ID
agm006011920
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
372.21
ų
Cell a
4.0554
Å
Cell b
10.2947
Å
Cell c
10.2947
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8SiS6
Sm
8.00 · 53.3%
Si
1.00 · 6.7%
S
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2566
eV/atom
Formation energy
-1.7545
eV/atom
Corrected total energy
-94.2941
eV
Raw total energy
-90.3133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0565
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6C8_81_spg147

Decomposition

Sm6S5 Sm4SiS3 Sm

Computed at

2023-08-31 13:21:39.903636

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: agm006011920).

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 agm006011920
data_agm006011920
_cell_length_a     4.05538
_cell_length_b     10.29473
_cell_length_c     10.29473
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.21293
_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 0.74492 0.96765 0.29232 1.00000
  Sm2 Sm 0.74492 0.70768 0.67534 1.00000
  Sm3 Sm 0.74492 0.32466 0.03235 1.00000
  Sm4 Sm 0.25508 0.03235 0.70768 1.00000
  Sm5 Sm 0.25508 0.29232 0.32466 1.00000
  Sm6 Sm 0.25508 0.67534 0.96765 1.00000
  Sm7 Sm 0.74852 0.33333 0.66667 1.00000
  Sm8 Sm 0.25148 0.66667 0.33333 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  S1 S 0.75096 0.65161 0.13367 1.00000
  S2 S 0.75096 0.86633 0.51794 1.00000
  S3 S 0.75096 0.48206 0.34839 1.00000
  S4 S 0.24904 0.34839 0.86633 1.00000
  S5 S 0.24904 0.13367 0.48206 1.00000
  S6 S 0.24904 0.51794 0.65161 1.00000
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