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SiH3Br

Alexandria ALEX

Alex-ID: agm003716634 · Space group: Pmn2_1 (#31)

Basic Information

Formula
SiH3Br
Alex-ID
agm003716634
Elements
3
Sites
10
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
186.88
ų
Cell a
4.5232
Å
Cell b
5.7544
Å
Cell c
7.1797
Å
α angle
89.80
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiH3Br
Si
2.00 · 20.0%
H
6.00 · 60.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.2774
eV/atom
Corrected total energy
-36.4040
eV
Raw total energy
-36.4040
eV

Electronic Structure

Indirect band gap
4.4976
eV
Direct band gap
4.5964
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5629_spg31

Decomposition

SiH3Br

Computed at

2022-04-15 23:25:02.785783

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: agm003716634).

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 agm003716634
data_agm003716634
_cell_length_a     4.52324
_cell_length_b     5.75441
_cell_length_c     7.17967
_cell_angle_alpha  89.80170
_cell_angle_beta   89.99212
_cell_angle_gamma  90.00784
_cell_volume       186.87536
_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 0.26591 0.74944 0.70061 1.00000
  Si2 Si 0.76556 0.60334 0.20096 1.00000
  H1 H 0.43829 0.57981 0.20120 1.00000
  H2 H 0.39738 0.85184 0.87162 1.00000
  H3 H 0.89743 0.50037 0.37216 1.00000
  H4 H 0.93859 0.77274 0.70048 1.00000
  H5 H 0.89704 0.50082 0.03001 1.00000
  H6 H 0.39771 0.85271 0.52944 1.00000
  Br1 Br 0.37945 0.37004 0.70118 1.00000
  Br2 Br 0.87888 0.98277 0.20003 1.00000
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