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SiSeBr

Alexandria ALEX

Alex-ID: agm002023948 · Space group: Cm (#8)

Basic Information

Formula
SiSeBr
Alex-ID
agm002023948
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
416.82
ų
Cell a
7.2316
Å
Cell b
3.5678
Å
Cell c
16.4493
Å
α angle
90.00
°
β angle
100.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiSeBr
Si
4.00 · 33.3%
Se
4.00 · 33.3%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.5178
eV/atom
Corrected total energy
-48.5597
eV
Raw total energy
-48.5597
eV

Electronic Structure

Indirect band gap
2.2585
eV
Direct band gap
2.3607
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7022_spg8

Decomposition

SiSe2 Si SiBr3

Computed at

2021-11-16 03:04:48

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: agm002023948).

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 agm002023948
data_agm002023948
_cell_length_a     7.23156
_cell_length_b     3.56781
_cell_length_c     16.44932
_cell_angle_alpha  90.00000
_cell_angle_beta   100.85219
_cell_angle_gamma  90.00000
_cell_volume       416.81623
_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 0.52211 0.00000 0.11851 1.00000
  Si2 Si 0.52211 0.50000 0.61851 1.00000
  Si3 Si 0.55677 0.00000 0.97674 1.00000
  Si4 Si 0.55677 0.50000 0.47674 1.00000
  Se1 Se 0.68063 0.00000 0.69039 1.00000
  Se2 Se 0.68063 0.50000 0.19039 1.00000
  Se3 Se 0.74030 0.00000 0.44889 1.00000
  Se4 Se 0.74030 0.50000 0.94889 1.00000
  Br1 Br 0.27500 0.00000 0.89369 1.00000
  Br2 Br 0.27500 0.50000 0.39369 1.00000
  Br3 Br 0.21803 0.00000 0.12621 1.00000
  Br4 Br 0.21803 0.50000 0.62621 1.00000
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