Navigation

HEAS Data Platform · Materials Science Database

SiH2Br

Alexandria ALEX

Alex-ID: agm002071932 · Space group: Cm (#8)

Basic Information

Formula
SiH2Br
Alex-ID
agm002071932
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
69.52
ų
Cell a
3.1783
Å
Cell b
4.2077
Å
Cell c
5.7335
Å
α angle
71.07
°
β angle
74.20
°
γ angle
89.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiH2Br
Si
1.00 · 25.0%
H
2.00 · 50.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3562
eV/atom
Formation energy
0.0308
eV/atom
Corrected total energy
-13.4522
eV
Raw total energy
-13.4522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_238_spg8

Decomposition

SiH3Br Si(HBr)2 Si

Computed at

2021-11-09 01:20:27.780887

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: agm002071932).

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 agm002071932
data_agm002071932
_cell_length_a     3.17830
_cell_length_b     4.20773
_cell_length_c     5.73347
_cell_angle_alpha  71.06919
_cell_angle_beta   74.20369
_cell_angle_gamma  89.53597
_cell_volume       69.51821
_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 0.40279 0.49204 0.28978 1.00000
  H1 H 0.32132 0.12962 0.46441 1.00000
  H2 H 0.86543 0.63083 0.36372 1.00000
  Br1 Br 0.06192 0.39952 0.96822 1.00000
Get direct link