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BSCl

Alexandria ALEX

Alex-ID: agm076604527 · Space group: P2_1 (#4)

Basic Information

Formula
BSCl
Alex-ID
agm076604527
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
700.00
ų
Cell a
7.5050
Å
Cell b
10.2971
Å
Cell c
10.4052
Å
α angle
60.52
°
β angle
89.82
°
γ angle
89.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BSCl
B
6.00 · 33.3%
S
6.00 · 33.3%
Cl
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-1.0492
eV/atom
Corrected total energy
-91.2384
eV
Raw total energy
-87.2576
eV

Electronic Structure

Indirect band gap
2.8276
eV
Direct band gap
2.8276
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14672_spg169

Decomposition

B2S3 BCl3

Computed at

2025-03-02 07:52:03

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: agm076604527).

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 agm076604527
data_agm076604527
_cell_length_a     7.50504
_cell_length_b     10.29714
_cell_length_c     10.40516
_cell_angle_alpha  60.52069
_cell_angle_beta   89.82192
_cell_angle_gamma  89.70080
_cell_volume       699.99994
_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 0.76199 0.29014 0.27402 1.00000
  B2 B 0.42799 0.27926 0.42688 1.00000
  B3 B 0.09427 0.43359 0.28690 1.00000
  B4 B 0.26251 0.70997 0.72612 1.00000
  B5 B 0.92964 0.72071 0.57325 1.00000
  B6 B 0.59694 0.56652 0.71283 1.00000
  S1 S 0.68451 0.72587 0.55194 1.00000
  S2 S 0.35210 0.54526 0.73126 1.00000
  S3 S 0.01721 0.72680 0.73073 1.00000
  S4 S 0.18279 0.27467 0.44820 1.00000
  S5 S 0.84924 0.45491 0.26878 1.00000
  S6 S 0.51696 0.27336 0.26929 1.00000
  Cl1 Cl 0.05523 0.74025 0.42268 1.00000
  Cl2 Cl 0.72288 0.41330 0.83983 1.00000
  Cl3 Cl 0.38613 0.84232 0.74669 1.00000
  Cl4 Cl 0.55270 0.25900 0.57769 1.00000
  Cl5 Cl 0.21908 0.58639 0.15921 1.00000
  Cl6 Cl 0.88781 0.15769 0.25369 1.00000
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