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Bi5S5O2

Alexandria ALEX

Alex-ID: agm005661885 · Space group: C2/m (#12)

Basic Information

Formula
Bi5S5O2
Alex-ID
agm005661885
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.72
ų
Cell a
3.9957
Å
Cell b
6.7715
Å
Cell c
11.2970
Å
α angle
72.85
°
β angle
79.81
°
γ angle
72.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi5S5O2
Bi
5.00 · 41.7%
S
5.00 · 41.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-0.9039
eV/atom
Corrected total energy
-60.8050
eV
Raw total energy
-56.0831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_31_spg12

Decomposition

Bi2S2O Bi2S3 Bi

Computed at

2023-06-19 04:41:12.660445

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: agm005661885).

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 agm005661885
data_agm005661885
_cell_length_a     3.99567
_cell_length_b     6.77150
_cell_length_c     11.29699
_cell_angle_alpha  72.85377
_cell_angle_beta   79.81385
_cell_angle_gamma  72.84032
_cell_volume       277.71805
_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
  Bi1 Bi 0.88732 0.82024 0.40513 1.00000
  Bi2 Bi 0.35400 0.48110 0.81090 1.00000
  Bi3 Bi 0.64600 0.51890 0.18910 1.00000
  Bi4 Bi 0.11268 0.17976 0.59487 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.33778 0.27140 0.05304 1.00000
  S3 S 0.25768 0.12916 0.35547 1.00000
  S4 S 0.74232 0.87084 0.64453 1.00000
  S5 S 0.66222 0.72860 0.94696 1.00000
  O1 O 0.95634 0.28597 0.80135 1.00000
  O2 O 0.04366 0.71403 0.19865 1.00000
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