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Si4Br5

Alexandria ALEX

Alex-ID: agm005504450 · Space group: I4/mmm (#139)

Basic Information

Formula
Si4Br5
Alex-ID
agm005504450
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
238.32
ų
Cell a
9.0152
Å
Cell b
9.0152
Å
Cell c
9.0152
Å
α angle
91.60
°
β angle
91.60
°
γ angle
160.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si4Br5
Si
4.00 · 44.4%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
1.1380
eV/atom
Formation energy
0.5792
eV/atom
Corrected total energy
-24.8433
eV
Raw total energy
-24.8433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_108_spg139

Decomposition

SiBr3 Si

Computed at

2023-03-19 15:28:38.977133

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: agm005504450).

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 agm005504450
data_agm005504450
_cell_length_a     9.01520
_cell_length_b     9.01520
_cell_length_c     9.01520
_cell_angle_alpha  91.60422
_cell_angle_beta   91.60422
_cell_angle_gamma  160.73617
_cell_volume       238.32331
_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 0.61178 0.00000 0.61178 1.00000
  Si2 Si 0.38822 0.00000 0.38822 1.00000
  Si3 Si 0.00000 0.38822 0.38822 1.00000
  Si4 Si 0.00000 0.61178 0.61178 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.66887 0.33113 0.00000 1.00000
  Br3 Br 0.33113 0.66887 0.00000 1.00000
  Br4 Br 0.33113 0.33113 0.66227 1.00000
  Br5 Br 0.66887 0.66887 0.33773 1.00000
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