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Sb2S3I

Alexandria ALEX

Alex-ID: agm005698113 · Space group: R-3m (#166)

Basic Information

Formula
Sb2S3I
Alex-ID
agm005698113
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
386.32
ų
Cell a
7.8657
Å
Cell b
7.8657
Å
Cell c
8.5211
Å
α angle
62.51
°
β angle
62.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2S3I
Sb
4.00 · 33.3%
S
6.00 · 50.0%
I
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1434
eV/atom
Formation energy
-0.4472
eV/atom
Corrected total energy
-49.7207
eV
Raw total energy
-45.7399
eV

Electronic Structure

Indirect band gap
0.2169
eV
Direct band gap
0.6636
eV
DOS at Fermi level
4.8792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2203_spg166

Decomposition

SbSI Sb(S8I)3 Sb2S3

Computed at

2023-08-25 04:17:47.664483

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: agm005698113).

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 agm005698113
data_agm005698113
_cell_length_a     7.86574
_cell_length_b     7.86574
_cell_length_c     8.52106
_cell_angle_alpha  62.51292
_cell_angle_beta   62.51291
_cell_angle_gamma  60.00001
_cell_volume       386.32203
_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 0.00000 0.00000 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.00000 0.50000 0.00000 1.00000
  S1 S 0.22217 0.75727 0.79839 1.00000
  S2 S 0.75727 0.22217 0.79839 1.00000
  S3 S 0.22217 0.22217 0.79839 1.00000
  S4 S 0.24273 0.77783 0.20161 1.00000
  S5 S 0.77783 0.24273 0.20161 1.00000
  S6 S 0.77783 0.77783 0.20161 1.00000
  I1 I 0.23585 0.23585 0.29246 1.00000
  I2 I 0.76415 0.76415 0.70754 1.00000
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