Navigation

HEAS Data Platform · Materials Science Database

BH2S3N3F4

Alexandria ALEX

Alex-ID: agm005243203 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BH2S3N3F4
Alex-ID
agm005243203
Elements
5
Sites
26
Space group
P-1 (#2)
Crystal system
triclinic
Volume
403.82
ų
Cell a
5.6324
Å
Cell b
7.5367
Å
Cell c
9.5876
Å
α angle
87.34
°
β angle
85.79
°
γ angle
84.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BH2S3N3F4
B
2.00 · 7.7%
H
4.00 · 15.4%
S
6.00 · 23.1%
N
6.00 · 23.1%
F
8.00 · 30.8%

Energy & Stability

Energy above hull
0.1348
eV/atom
Formation energy
-1.4038
eV/atom
Corrected total energy
-146.6570
eV
Raw total energy
-142.6763
eV

Electronic Structure

Indirect band gap
2.2015
eV
Direct band gap
2.2571
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3E4_1_spg2

Decomposition

BSF7 BS2F3 BNF3 BH4NF4 SN

Computed at

2023-05-10 14:20:13.447388

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: agm005243203).

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 agm005243203
data_agm005243203
_cell_length_a     5.63240
_cell_length_b     7.53666
_cell_length_c     9.58758
_cell_angle_alpha  87.34037
_cell_angle_beta   85.78528
_cell_angle_gamma  84.67642
_cell_volume       403.81541
_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 0.05842 0.27295 0.24504 1.00000
  B2 B 0.94158 0.72705 0.75496 1.00000
  H1 H 0.25546 0.92563 0.09594 1.00000
  H2 H 0.74454 0.07437 0.90406 1.00000
  H3 H 0.72394 0.23698 0.03525 1.00000
  H4 H 0.27606 0.76302 0.96475 1.00000
  S1 S 0.35685 0.64703 0.35473 1.00000
  S2 S 0.64315 0.35297 0.64527 1.00000
  S3 S 0.31703 0.10158 0.66618 1.00000
  S4 S 0.68297 0.89842 0.33382 1.00000
  S5 S 0.52664 0.68243 0.13627 1.00000
  S6 S 0.47336 0.31757 0.86373 1.00000
  N1 N 0.33763 0.81086 0.05341 1.00000
  N2 N 0.66237 0.18914 0.94659 1.00000
  N3 N 0.52368 0.19288 0.57966 1.00000
  N4 N 0.47632 0.80712 0.42034 1.00000
  N5 N 0.27402 0.19466 0.81379 1.00000
  N6 N 0.72598 0.80534 0.18621 1.00000
  F1 F 0.82746 0.30810 0.19119 1.00000
  F2 F 0.17254 0.69190 0.80881 1.00000
  F3 F 0.14055 0.09033 0.22001 1.00000
  F4 F 0.85945 0.90967 0.77999 1.00000
  F5 F 0.21858 0.38538 0.17304 1.00000
  F6 F 0.78142 0.61462 0.82696 1.00000
  F7 F 0.04213 0.30034 0.38875 1.00000
  F8 F 0.95787 0.69966 0.61125 1.00000
Get direct link