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Sm8GeS5

Alexandria ALEX

Alex-ID: agm006116515 · Space group: I-4 (#82)

Basic Information

Formula
Sm8GeS5
Alex-ID
agm006116515
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
354.58
ų
Cell a
7.8137
Å
Cell b
7.8137
Å
Cell c
7.8137
Å
α angle
103.75
°
β angle
103.75
°
γ angle
121.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8GeS5
Sm
8.00 · 57.1%
Ge
1.00 · 7.1%
S
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
-1.7010
eV/atom
Corrected total energy
-86.8571
eV
Raw total energy
-83.5398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_140_spg82

Decomposition

Sm4GeS3 Sm6S5 Sm

Computed at

2023-08-11 07:59:36.526221

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: agm006116515).

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 agm006116515
data_agm006116515
_cell_length_a     7.81368
_cell_length_b     7.81368
_cell_length_c     7.81368
_cell_angle_alpha  103.74627
_cell_angle_beta   103.74627
_cell_angle_gamma  121.65173
_cell_volume       354.57659
_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 0.06753 0.81337 0.16866 1.00000
  Sm2 Sm 0.18663 0.35528 0.25416 1.00000
  Sm3 Sm 0.64451 0.89140 0.33269 1.00000
  Sm4 Sm 0.10860 0.44129 0.75311 1.00000
  Sm5 Sm 0.68818 0.35549 0.24689 1.00000
  Sm6 Sm 0.10112 0.93247 0.74584 1.00000
  Sm7 Sm 0.64472 0.89888 0.83134 1.00000
  Sm8 Sm 0.55871 0.31182 0.66731 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  S1 S 0.87473 0.35536 0.97776 1.00000
  S2 S 0.64464 0.62240 0.51937 1.00000
  S3 S 0.37760 0.89697 0.02224 1.00000
  S4 S 0.50000 0.50000 0.00000 1.00000
  S5 S 0.10303 0.12527 0.48063 1.00000
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