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SiBr2

Alexandria ALEX

Alex-ID: agm002020367 · Space group: P-1 (#2)

Basic Information

Formula
SiBr2
Alex-ID
agm002020367
Elements
2
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
234.60
ų
Cell a
5.7963
Å
Cell b
6.3389
Å
Cell c
6.6943
Å
α angle
83.73
°
β angle
73.68
°
γ angle
87.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiBr2
Si
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2792
eV/atom
Formation energy
-0.3913
eV/atom
Corrected total energy
-19.8853
eV
Raw total energy
-19.8853
eV

Electronic Structure

Indirect band gap
1.2021
eV
Direct band gap
1.2078
eV
DOS at Fermi level
-0.0018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1822_spg2

Decomposition

SiBr3 Si

Computed at

2021-11-13 07:26:41.467996

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: agm002020367).

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 agm002020367
data_agm002020367
_cell_length_a     5.79625
_cell_length_b     6.33892
_cell_length_c     6.69435
_cell_angle_alpha  83.73223
_cell_angle_beta   73.68291
_cell_angle_gamma  87.16732
_cell_volume       234.60021
_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 0.16606 0.51716 0.57708 1.00000
  Si2 Si 0.83394 0.48284 0.42292 1.00000
  Br1 Br 0.06596 0.79539 0.77331 1.00000
  Br2 Br 0.93404 0.20461 0.22669 1.00000
  Br3 Br 0.55020 0.33983 0.72748 1.00000
  Br4 Br 0.44980 0.66017 0.27252 1.00000
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