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Sm6SiS5

Alexandria ALEX

Alex-ID: agm025865764 · Space group: C2/m (#12)

Basic Information

Formula
Sm6SiS5
Alex-ID
agm025865764
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.12
ų
Cell a
9.0674
Å
Cell b
9.0674
Å
Cell c
8.0917
Å
α angle
77.11
°
β angle
102.89
°
γ angle
154.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6SiS5
Sm
6.00 · 50.0%
Si
1.00 · 8.3%
S
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-2.1087
eV/atom
Corrected total energy
-79.7055
eV
Raw total energy
-76.3882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0408
eV
DOS at Fermi level
4.0462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Sm4SiS3 SmS

Computed at

2025-03-24 10:22:06

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: agm025865764).

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 agm025865764
data_agm025865764
_cell_length_a     9.06743
_cell_length_b     9.06743
_cell_length_c     8.09173
_cell_angle_alpha  77.10730
_cell_angle_beta   102.89270
_cell_angle_gamma  154.17532
_cell_volume       282.11661
_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 0.66485 0.33515 0.08102 1.00000
  Sm2 Sm 0.33522 0.66478 0.41706 1.00000
  Sm3 Sm 0.33515 0.66485 0.91898 1.00000
  Sm4 Sm 0.99956 0.00044 0.75136 1.00000
  Sm5 Sm 0.00044 0.99956 0.24864 1.00000
  Sm6 Sm 0.66478 0.33522 0.58294 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  S1 S 0.16904 0.83096 0.33592 1.00000
  S2 S 0.83096 0.16904 0.66408 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.16741 0.83259 0.83122 1.00000
  S5 S 0.83259 0.16741 0.16878 1.00000
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