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Si(BSe3)2

Alexandria ALEX

Alex-ID: agm003499666 · Space group: C2/c (#15)

Basic Information

Formula
Si(BSe3)2
Alex-ID
agm003499666
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
409.25
ų
Cell a
6.0839
Å
Cell b
8.5463
Å
Cell c
8.5463
Å
α angle
85.52
°
β angle
73.67
°
γ angle
73.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si(BSe3)2
Si
2.00 · 11.1%
B
4.00 · 22.2%
Se
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1910
eV/atom
Formation energy
-0.0506
eV/atom
Corrected total energy
-80.3545
eV
Raw total energy
-80.3545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1451
eV
DOS at Fermi level
7.4078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_668_spg15

Decomposition

BSe2 SiSe2

Computed at

2022-02-23 11:59:11.415034

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: agm003499666).

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 agm003499666
data_agm003499666
_cell_length_a     6.08393
_cell_length_b     8.54632
_cell_length_c     8.54632
_cell_angle_alpha  85.51720
_cell_angle_beta   73.67357
_cell_angle_gamma  73.67357
_cell_volume       409.25280
_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
  Si1 Si 0.25000 0.22103 0.77897 1.00000
  Si2 Si 0.75000 0.77897 0.22103 1.00000
  B1 B 0.11178 0.67446 0.82317 1.00000
  B2 B 0.38822 0.17683 0.32554 1.00000
  B3 B 0.88822 0.32554 0.17683 1.00000
  B4 B 0.61178 0.82317 0.67446 1.00000
  Se1 Se 0.32411 0.77263 0.62538 1.00000
  Se2 Se 0.17589 0.37462 0.22737 1.00000
  Se3 Se 0.67589 0.22737 0.37462 1.00000
  Se4 Se 0.82411 0.62538 0.77263 1.00000
  Se5 Se 0.85713 0.83618 0.44844 1.00000
  Se6 Se 0.64287 0.55156 0.16382 1.00000
  Se7 Se 0.14287 0.16382 0.55156 1.00000
  Se8 Se 0.35713 0.44844 0.83618 1.00000
  Se9 Se 0.08982 0.79669 0.02509 1.00000
  Se10 Se 0.41018 0.97491 0.20331 1.00000
  Se11 Se 0.91018 0.20331 0.97491 1.00000
  Se12 Se 0.58982 0.02509 0.79669 1.00000
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