Navigation

HEAS Data Platform · Materials Science Database

Sm8Ge3S4

Alexandria ALEX

Alex-ID: agm005698451 · Space group: C2/m (#12)

Basic Information

Formula
Sm8Ge3S4
Alex-ID
agm005698451
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.84
ų
Cell a
8.1767
Å
Cell b
8.2056
Å
Cell c
8.2056
Å
α angle
89.96
°
β angle
119.96
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Ge3S4
Sm
8.00 · 53.3%
Ge
3.00 · 20.0%
S
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-1.6158
eV/atom
Corrected total energy
-92.3867
eV
Raw total energy
-89.7328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
5.5719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Sm4GeS3 Sm5Ge3 Sm4Ge3

Computed at

2023-06-29 19:02:27.138038

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: agm005698451).

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 agm005698451
data_agm005698451
_cell_length_a     8.17666
_cell_length_b     8.20558
_cell_length_c     8.20558
_cell_angle_alpha  89.96052
_cell_angle_beta   119.96486
_cell_angle_gamma  119.96486
_cell_volume       389.84236
_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 0.49875 0.24762 0.24762 1.00000
  Sm2 Sm 0.00000 0.75217 0.24783 1.00000
  Sm3 Sm 0.00185 0.24797 0.24797 1.00000
  Sm4 Sm 0.50000 0.75109 0.24891 1.00000
  Sm5 Sm 0.50000 0.24891 0.75109 1.00000
  Sm6 Sm 0.99815 0.75203 0.75203 1.00000
  Sm7 Sm 0.00000 0.24783 0.75217 1.00000
  Sm8 Sm 0.50125 0.75238 0.75238 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.50000 1.00000
  Ge3 Ge 0.50000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.50000 0.00000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
Get direct link