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Bi3S3I

Alexandria ALEX

Alex-ID: agm003548864 · Space group: R-3 (#148)

Basic Information

Formula
Bi3S3I
Alex-ID
agm003548864
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
468.79
ų
Cell a
8.0995
Å
Cell b
8.0995
Å
Cell c
9.4844
Å
α angle
64.72
°
β angle
64.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi3S3I
Bi
6.00 · 42.9%
S
6.00 · 42.9%
I
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1508
eV/atom
Formation energy
-0.4851
eV/atom
Corrected total energy
-57.9421
eV
Raw total energy
-53.9613
eV

Electronic Structure

Indirect band gap
0.1116
eV
Direct band gap
0.4116
eV
DOS at Fermi level
0.7822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_297_spg148

Decomposition

BiSI Bi Bi2S3

Computed at

2022-04-04 10:07:14.711470

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: agm003548864).

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 agm003548864
data_agm003548864
_cell_length_a     8.09953
_cell_length_b     8.09953
_cell_length_c     9.48438
_cell_angle_alpha  64.72312
_cell_angle_beta   64.72312
_cell_angle_gamma  60.00000
_cell_volume       468.79140
_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 0.17389 0.65942 0.31492 1.00000
  Bi2 Bi 0.85177 0.17389 0.31492 1.00000
  Bi3 Bi 0.65942 0.85177 0.31492 1.00000
  Bi4 Bi 0.34058 0.14823 0.68508 1.00000
  Bi5 Bi 0.14823 0.82611 0.68508 1.00000
  Bi6 Bi 0.82611 0.34058 0.68508 1.00000
  S1 S 0.54018 0.75721 0.63166 1.00000
  S2 S 0.75721 0.07096 0.63166 1.00000
  S3 S 0.07096 0.54018 0.63166 1.00000
  S4 S 0.92904 0.45982 0.36834 1.00000
  S5 S 0.24279 0.92904 0.36834 1.00000
  S6 S 0.45982 0.24279 0.36834 1.00000
  I1 I 0.34898 0.34898 0.95306 1.00000
  I2 I 0.65102 0.65102 0.04694 1.00000
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