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BS4F

Alexandria ALEX

Alex-ID: agm005751871 · Space group: P-1 (#2)

Basic Information

Formula
BS4F
Alex-ID
agm005751871
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
259.41
ų
Cell a
4.9337
Å
Cell b
4.8317
Å
Cell c
12.1279
Å
α angle
100.36
°
β angle
98.32
°
γ angle
110.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BS4F
B
2.00 · 16.7%
S
8.00 · 66.7%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3464
eV/atom
Formation energy
-0.7927
eV/atom
Corrected total energy
-58.7277
eV
Raw total energy
-53.4200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
1.7240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2678_spg2

Decomposition

BS2F3 BS4 S5F

Computed at

2023-07-27 06:19:34.545067

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: agm005751871).

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 agm005751871
data_agm005751871
_cell_length_a     4.93375
_cell_length_b     4.83167
_cell_length_c     12.12791
_cell_angle_alpha  100.35999
_cell_angle_beta   98.31865
_cell_angle_gamma  110.56241
_cell_volume       259.40751
_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 0.24042 0.48884 0.48348 1.00000
  B2 B 0.75958 0.51116 0.51652 1.00000
  S1 S 0.07728 0.90457 0.89133 1.00000
  S2 S 0.74109 0.69476 0.96041 1.00000
  S3 S 0.99054 0.65426 0.40683 1.00000
  S4 S 0.00946 0.34574 0.59317 1.00000
  S5 S 0.59959 0.77884 0.59272 1.00000
  S6 S 0.25891 0.30524 0.03959 1.00000
  S7 S 0.40041 0.22116 0.40728 1.00000
  S8 S 0.92272 0.09543 0.10867 1.00000
  F1 F 0.59664 0.34842 0.83789 1.00000
  F2 F 0.40336 0.65158 0.16211 1.00000
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