Navigation

HEAS Data Platform · Materials Science Database

SiH2Br

Alexandria ALEX

Alex-ID: agm002071944 · Space group: Cm (#8)

Basic Information

Formula
SiH2Br
Alex-ID
agm002071944
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
71.41
ų
Cell a
3.3429
Å
Cell b
4.1186
Å
Cell c
6.0858
Å
α angle
109.60
°
β angle
90.13
°
γ angle
113.61
°

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
0.5522
eV/atom
Formation energy
0.2267
eV/atom
Corrected total energy
-12.6685
eV
Raw total energy
-12.6685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5156_spg8

Decomposition

SiH3Br Si(HBr)2 Si

Computed at

2023-03-28 16:27:33.407460

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: agm002071944).

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 agm002071944
data_agm002071944
_cell_length_a     3.34294
_cell_length_b     4.11859
_cell_length_c     6.08581
_cell_angle_alpha  109.60024
_cell_angle_beta   90.12642
_cell_angle_gamma  113.61359
_cell_volume       71.41482
_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 0.08710 0.34361 0.45337 1.00000
  H1 H 0.34805 0.64067 0.24761 1.00000
  H2 H 0.10489 0.63765 0.24720 1.00000
  Br1 Br 0.36833 0.92194 0.76990 1.00000
Get direct link