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Bi(S3F)2

Alexandria ALEX

Alex-ID: agm005672977 · Space group: P-1 (#2)

Basic Information

Formula
Bi(S3F)2
Alex-ID
agm005672977
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
215.08
ų
Cell a
3.8809
Å
Cell b
9.0271
Å
Cell c
6.5752
Å
α angle
108.71
°
β angle
99.60
°
γ angle
85.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi(S3F)2
Bi
1.00 · 11.1%
S
6.00 · 66.7%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
-1.0738
eV/atom
Corrected total energy
-41.1506
eV
Raw total energy
-37.1699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2237_spg2

Decomposition

BiS12 S5F BiF3

Computed at

2023-07-07 03:41:46.505625

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: agm005672977).

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 agm005672977
data_agm005672977
_cell_length_a     3.88089
_cell_length_b     9.02709
_cell_length_c     6.57517
_cell_angle_alpha  108.70707
_cell_angle_beta   99.60000
_cell_angle_gamma  85.84057
_cell_volume       215.07952
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.79656 0.58079 0.27194 1.00000
  S2 S 0.20344 0.41921 0.72806 1.00000
  S3 S 0.96489 0.65300 0.79801 1.00000
  S4 S 0.91464 0.27868 0.45514 1.00000
  S5 S 0.08536 0.72132 0.54486 1.00000
  S6 S 0.03511 0.34700 0.20199 1.00000
  F1 F 0.55617 0.94556 0.16939 1.00000
  F2 F 0.44383 0.05444 0.83061 1.00000
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