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SiH5Br2

Alexandria ALEX

Alex-ID: agm003468720 · Space group: C2 (#5)

Basic Information

Formula
SiH5Br2
Alex-ID
agm003468720
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
130.08
ų
Cell a
3.6977
Å
Cell b
5.3412
Å
Cell c
8.2721
Å
α angle
114.86
°
β angle
111.36
°
γ angle
64.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiH5Br2
Si
1.00 · 12.5%
H
5.00 · 62.5%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4975
eV/atom
Formation energy
0.1657
eV/atom
Corrected total energy
-23.6422
eV
Raw total energy
-23.6422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_617_spg5

Decomposition

SiHBr3 Si(HBr)2 SiH20

Computed at

2022-03-23 21:04:58.317152

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: agm003468720).

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 agm003468720
data_agm003468720
_cell_length_a     3.69767
_cell_length_b     5.34119
_cell_length_c     8.27215
_cell_angle_alpha  114.85521
_cell_angle_beta   111.36177
_cell_angle_gamma  64.13909
_cell_volume       130.08055
_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 0.97024 0.97035 0.94059 1.00000
  H1 H 0.55947 0.20955 0.00595 1.00000
  H2 H 0.18473 0.20993 0.00492 1.00000
  H3 H 0.81999 0.79537 0.00511 1.00000
  H4 H 0.44640 0.79671 0.00616 1.00000
  H5 H 0.86895 0.86860 0.73755 1.00000
  Br1 Br 0.19280 0.69248 0.38534 1.00000
  Br2 Br 0.73442 0.23401 0.46838 1.00000
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