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Sb4S3O2

Alexandria ALEX

Alex-ID: agm005657276 · Space group: P-1 (#2)

Basic Information

Formula
Sb4S3O2
Alex-ID
agm005657276
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
455.84
ų
Cell a
5.7820
Å
Cell b
7.2191
Å
Cell c
11.4780
Å
α angle
76.61
°
β angle
78.99
°
γ angle
82.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb4S3O2
Sb
8.00 · 44.4%
S
6.00 · 33.3%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.9312
eV/atom
Corrected total energy
-94.3388
eV
Raw total energy
-87.5489
eV

Electronic Structure

Indirect band gap
0.9532
eV
Direct band gap
1.0279
eV
DOS at Fermi level
-0.0233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1215_spg2

Decomposition

Sb2O3 Sb2S3 Sb

Computed at

2023-06-27 23:57:38.420922

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: agm005657276).

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 agm005657276
data_agm005657276
_cell_length_a     5.78197
_cell_length_b     7.21911
_cell_length_c     11.47798
_cell_angle_alpha  76.61018
_cell_angle_beta   78.99115
_cell_angle_gamma  82.79380
_cell_volume       455.84089
_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 0.68571 0.24462 0.01341 1.00000
  Sb2 Sb 0.85447 0.06046 0.80295 1.00000
  Sb3 Sb 0.31429 0.75538 0.98659 1.00000
  Sb4 Sb 0.14553 0.93954 0.19705 1.00000
  Sb5 Sb 0.83776 0.36511 0.38269 1.00000
  Sb6 Sb 0.71315 0.82395 0.46614 1.00000
  Sb7 Sb 0.16224 0.63489 0.61731 1.00000
  Sb8 Sb 0.28685 0.17605 0.53386 1.00000
  S1 S 0.04354 0.27718 0.10024 1.00000
  S2 S 0.40881 0.05974 0.84163 1.00000
  S3 S 0.95646 0.72282 0.89976 1.00000
  S4 S 0.59119 0.94026 0.15837 1.00000
  S5 S 0.72757 0.43704 0.59236 1.00000
  S6 S 0.27243 0.56296 0.40764 1.00000
  O1 O 0.61685 0.13878 0.43246 1.00000
  O2 O 0.89612 0.84056 0.59355 1.00000
  O3 O 0.38315 0.86122 0.56754 1.00000
  O4 O 0.10388 0.15944 0.40645 1.00000
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