Navigation

HEAS Data Platform · Materials Science Database

B2S6F

Alexandria ALEX

Alex-ID: agm005652173 · Space group: C2/c (#15)

Basic Information

Formula
B2S6F
Alex-ID
agm005652173
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
479.20
ų
Cell a
9.5494
Å
Cell b
9.5494
Å
Cell c
13.8937
Å
α angle
109.98
°
β angle
109.98
°
γ angle
132.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2S6F
B
4.00 · 22.2%
S
12.00 · 66.7%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3247
eV/atom
Formation energy
-0.7248
eV/atom
Corrected total energy
-92.1269
eV
Raw total energy
-84.1653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
7.5513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1815_spg15

Decomposition

BS2F3 BS4 BS2

Computed at

2023-07-06 21:50:19.313690

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: agm005652173).

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 agm005652173
data_agm005652173
_cell_length_a     9.54943
_cell_length_b     9.54944
_cell_length_c     13.89375
_cell_angle_alpha  109.98139
_cell_angle_beta   109.98132
_cell_angle_gamma  132.95208
_cell_volume       479.19539
_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 0.47887 0.23182 0.27189 1.00000
  B2 B 0.76818 0.52113 0.22811 1.00000
  B3 B 0.52113 0.76818 0.72811 1.00000
  B4 B 0.23182 0.47887 0.77189 1.00000
  S1 S 0.29264 0.52398 0.51626 1.00000
  S2 S 0.47602 0.70736 0.98374 1.00000
  S3 S 0.70736 0.47602 0.48374 1.00000
  S4 S 0.52398 0.29264 0.01626 1.00000
  S5 S 0.90896 0.59656 0.85620 1.00000
  S6 S 0.40344 0.09104 0.64380 1.00000
  S7 S 0.09104 0.40344 0.14380 1.00000
  S8 S 0.59656 0.90896 0.35620 1.00000
  S9 S 0.02606 0.86114 0.05407 1.00000
  S10 S 0.13886 0.97394 0.44593 1.00000
  S11 S 0.97394 0.13886 0.94593 1.00000
  S12 S 0.86114 0.02606 0.55407 1.00000
  F1 F 0.66768 0.33232 0.25000 1.00000
  F2 F 0.33232 0.66768 0.75000 1.00000
Get direct link