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Sm8Ge2(SeS)3

Alexandria ALEX

Alex-ID: agm078333389 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm8Ge2(SeS)3
Alex-ID
agm078333389
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
398.99
ų
Cell a
8.2786
Å
Cell b
8.2786
Å
Cell c
8.2786
Å
α angle
59.76
°
β angle
59.76
°
γ angle
59.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Ge2(SeS)3
Sm
8.00 · 50.0%
Ge
2.00 · 12.5%
Se
3.00 · 18.8%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.8417
eV/atom
Corrected total energy
-99.3443
eV
Raw total energy
-97.3540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D8_19_spg166

Decomposition

Sm4GeSe3 Sm4GeS3

Computed at

2025-01-10 05:40:39

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: agm078333389).

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 agm078333389
data_agm078333389
_cell_length_a     8.27857
_cell_length_b     8.27857
_cell_length_c     8.27857
_cell_angle_alpha  59.75869
_cell_angle_beta   59.75869
_cell_angle_gamma  59.75869
_cell_volume       398.99311
_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 0.75001 0.25813 0.75001 1.00000
  Sm2 Sm 0.24999 0.74187 0.24999 1.00000
  Sm3 Sm 0.25813 0.75001 0.75001 1.00000
  Sm4 Sm 0.74187 0.24999 0.24999 1.00000
  Sm5 Sm 0.75001 0.75001 0.25813 1.00000
  Sm6 Sm 0.24999 0.24999 0.74187 1.00000
  Sm7 Sm 0.25601 0.25601 0.25601 1.00000
  Sm8 Sm 0.74399 0.74399 0.74399 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
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