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BSF3

Alexandria ALEX

Alex-ID: agm005876986 · Space group: C2/c (#15)

Basic Information

Formula
BSF3
Alex-ID
agm005876986
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
485.93
ų
Cell a
7.5074
Å
Cell b
18.7644
Å
Cell c
18.7644
Å
α angle
160.39
°
β angle
81.81
°
γ angle
81.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BSF3
B
4.00 · 20.0%
S
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.8613
eV/atom
Formation energy
-1.7516
eV/atom
Corrected total energy
-95.2974
eV
Raw total energy
-92.6435
eV

Electronic Structure

Indirect band gap
1.2802
eV
Direct band gap
1.3951
eV
DOS at Fermi level
-0.0010
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC3_7383_spg15

Decomposition

BS2F3 BF3

Computed at

2023-07-08 05:38:41.807734

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: agm005876986).

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 agm005876986
data_agm005876986
_cell_length_a     7.50740
_cell_length_b     18.76440
_cell_length_c     18.76443
_cell_angle_alpha  160.39164
_cell_angle_beta   81.80957
_cell_angle_gamma  81.80988
_cell_volume       485.93270
_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
  B1 B 0.25000 0.97913 0.02087 1.00000
  B2 B 0.75000 0.02087 0.97913 1.00000
  B3 B 0.25000 0.38747 0.61253 1.00000
  B4 B 0.75000 0.61253 0.38747 1.00000
  S1 S 0.80735 0.37979 0.79349 1.00000
  S2 S 0.69265 0.20651 0.62021 1.00000
  S3 S 0.19265 0.62021 0.20651 1.00000
  S4 S 0.30735 0.79349 0.37979 1.00000
  F1 F 0.58044 0.76262 0.11555 1.00000
  F2 F 0.91956 0.88445 0.23738 1.00000
  F3 F 0.41956 0.23738 0.88445 1.00000
  F4 F 0.08044 0.11555 0.76262 1.00000
  F5 F 0.93314 0.27841 0.08840 1.00000
  F6 F 0.56686 0.91160 0.72159 1.00000
  F7 F 0.06686 0.72159 0.91160 1.00000
  F8 F 0.43314 0.08840 0.27841 1.00000
  F9 F 0.43946 0.64228 0.71888 1.00000
  F10 F 0.06054 0.28112 0.35772 1.00000
  F11 F 0.56054 0.35772 0.28112 1.00000
  F12 F 0.93946 0.71888 0.64228 1.00000
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