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SbS9

Alexandria ALEX

Alex-ID: agm064545935 · Space group: R-3 (#148)

Basic Information

Formula
SbS9
Alex-ID
agm064545935
Elements
2
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
636.87
ų
Cell a
8.8164
Å
Cell b
8.8354
Å
Cell c
8.8143
Å
α angle
101.84
°
β angle
101.52
°
γ angle
101.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbS9
Sb
2.00 · 10.0%
S
18.00 · 90.0%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.5344
eV/atom
Corrected total energy
-93.2277
eV
Raw total energy
-81.2854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
5.9306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_79_spg148

Decomposition

SbS9

Computed at

2024-11-01 12:36:30.323228

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: agm064545935).

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 agm064545935
data_agm064545935
_cell_length_a     8.81638
_cell_length_b     8.83537
_cell_length_c     8.81431
_cell_angle_alpha  101.83900
_cell_angle_beta   101.51618
_cell_angle_gamma  101.69015
_cell_volume       636.87317
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  S1 S 0.79741 0.55142 0.89539 1.00000
  S2 S 0.55110 0.89529 0.79825 1.00000
  S3 S 0.10440 0.20283 0.44958 1.00000
  S4 S 0.89560 0.79717 0.55042 1.00000
  S5 S 0.44890 0.10471 0.20175 1.00000
  S6 S 0.20259 0.44858 0.10461 1.00000
  S7 S 0.98337 0.29854 0.05416 1.00000
  S8 S 0.70108 0.94599 0.01744 1.00000
  S9 S 0.42703 0.66242 0.74387 1.00000
  S10 S 0.94585 0.01621 0.70103 1.00000
  S11 S 0.74324 0.42764 0.66184 1.00000
  S12 S 0.33757 0.25737 0.57313 1.00000
  S13 S 0.66243 0.74263 0.42687 1.00000
  S14 S 0.25676 0.57236 0.33816 1.00000
  S15 S 0.05415 0.98379 0.29897 1.00000
  S16 S 0.57297 0.33758 0.25613 1.00000
  S17 S 0.29892 0.05401 0.98256 1.00000
  S18 S 0.01663 0.70146 0.94584 1.00000
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