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SiH2Br

Alexandria ALEX

Alex-ID: agm002071934 · Space group: P1 (#1)

Basic Information

Formula
SiH2Br
Alex-ID
agm002071934
Elements
3
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
69.27
ų
Cell a
3.1814
Å
Cell b
4.5809
Å
Cell c
5.3906
Å
α angle
110.65
°
β angle
91.07
°
γ angle
107.84
°

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
0.3590
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-13.4412
eV
Raw total energy
-13.4412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_5152_spg1

Decomposition

SiH3Br Si(HBr)2 Si

Computed at

2021-11-09 01:21:22.211458

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: agm002071934).

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 agm002071934
data_agm002071934
_cell_length_a     3.18143
_cell_length_b     4.58093
_cell_length_c     5.39062
_cell_angle_alpha  110.65312
_cell_angle_beta   91.07217
_cell_angle_gamma  107.83872
_cell_volume       69.26685
_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 0.52390 0.70259 0.87227 1.00000
  H1 H 0.93385 0.49956 0.79850 1.00000
  H2 H 0.60005 0.88679 0.68544 1.00000
  Br1 Br 0.20408 0.08662 0.20564 1.00000
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