Navigation

HEAS Data Platform · Materials Science Database

Bi3S2F7

Alexandria ALEX

Alex-ID: agm101375005 · Space group: P1 (#1)

Basic Information

Formula
Bi3S2F7
Alex-ID
agm101375005
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
236.70
ų
Cell a
6.0732
Å
Cell b
4.6915
Å
Cell c
10.2296
Å
α angle
65.51
°
β angle
73.14
°
γ angle
64.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi3S2F7
Bi
3.00 · 25.0%
S
2.00 · 16.7%
F
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-2.2389
eV/atom
Corrected total energy
-56.7088
eV
Raw total energy
-55.3819
eV

Electronic Structure

Indirect band gap
1.7521
eV
Direct band gap
1.7756
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1016_spg1

Decomposition

BiS12 Bi2S3 BiF3

Computed at

2025-05-16 07:33:56

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: agm101375005).

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 agm101375005
data_agm101375005
_cell_length_a     6.07315
_cell_length_b     4.69155
_cell_length_c     10.22959
_cell_angle_alpha  65.51430
_cell_angle_beta   73.14188
_cell_angle_gamma  64.22067
_cell_volume       236.70255
_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 0.55222 0.35244 0.04754 1.00000
  Bi2 Bi 0.34146 0.57606 0.41163 1.00000
  Bi3 Bi 0.84106 0.13735 0.65184 1.00000
  S1 S 0.92161 0.61325 0.92576 1.00000
  S2 S 0.94712 0.80741 0.06403 1.00000
  F1 F 0.68409 0.57227 0.43988 1.00000
  F2 F 0.35171 0.94108 0.18050 1.00000
  F3 F 0.61637 0.26532 0.27139 1.00000
  F4 F 0.20091 0.08091 0.46266 1.00000
  F5 F 0.49106 0.14334 0.62523 1.00000
  F6 F 0.97529 0.61438 0.60793 1.00000
  F7 F 0.57711 0.39619 0.81161 1.00000
Get direct link