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HEAS Data Platform · Materials Science Database

BS2N2OF7

Alexandria ALEX

Alex-ID: agm005283986 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
BS2N2OF7
Alex-ID
agm005283986
Elements
5
Sites
26
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
385.07
ų
Cell a
8.0373
Å
Cell b
6.1729
Å
Cell c
8.2668
Å
α angle
69.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BS2N2OF7
B
2.00 · 7.7%
S
4.00 · 15.4%
N
4.00 · 15.4%
O
2.00 · 7.7%
F
14.00 · 53.8%

Energy & Stability

Energy above hull
0.2481
eV/atom
Formation energy
-1.8384
eV/atom
Corrected total energy
-139.2772
eV
Raw total energy
-135.2188
eV

Electronic Structure

Indirect band gap
4.8991
eV
Direct band gap
4.9185
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1977
μB

Additional Information

Prototype ID

ABC2D2E7_29_spg11

Decomposition

BNF3 SF4 SN SOF2 N2

Computed at

2023-05-10 13:33:40.989510

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: agm005283986).

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 agm005283986
data_agm005283986
_cell_length_a     8.03725
_cell_length_b     6.17286
_cell_length_c     8.26685
_cell_angle_alpha  69.86230
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.06901
_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 0.75000 0.36272 0.17623 1.00000
  B2 B 0.25000 0.63728 0.82377 1.00000
  S1 S 0.75000 0.66802 0.57011 1.00000
  S2 S 0.25000 0.22664 0.13165 1.00000
  S3 S 0.25000 0.33198 0.42989 1.00000
  S4 S 0.75000 0.77336 0.86835 1.00000
  N1 N 0.75000 0.53973 0.98112 1.00000
  N2 N 0.25000 0.46027 0.01888 1.00000
  N3 N 0.25000 0.15862 0.33551 1.00000
  N4 N 0.75000 0.84138 0.66449 1.00000
  O1 O 0.75000 0.42603 0.64776 1.00000
  O2 O 0.25000 0.57397 0.35224 1.00000
  F1 F 0.10693 0.06242 0.11436 1.00000
  F2 F 0.89270 0.75081 0.43807 1.00000
  F3 F 0.10567 0.59310 0.74438 1.00000
  F4 F 0.89433 0.40690 0.25562 1.00000
  F5 F 0.75000 0.14259 0.16714 1.00000
  F6 F 0.89307 0.93758 0.88564 1.00000
  F7 F 0.60693 0.93758 0.88564 1.00000
  F8 F 0.10730 0.24919 0.56193 1.00000
  F9 F 0.25000 0.85741 0.83286 1.00000
  F10 F 0.39307 0.06242 0.11436 1.00000
  F11 F 0.60730 0.75081 0.43807 1.00000
  F12 F 0.60567 0.40690 0.25562 1.00000
  F13 F 0.39270 0.24919 0.56193 1.00000
  F14 F 0.39433 0.59310 0.74438 1.00000
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