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SiIBr

Alexandria ALEX

Alex-ID: agm005653265 · Space group: Ama2 (#40)

Basic Information

Formula
SiIBr
Alex-ID
agm005653265
Elements
3
Sites
6
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
338.11
ų
Cell a
4.8118
Å
Cell b
11.9541
Å
Cell c
8.3900
Å
α angle
44.47
°
β angle
90.01
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiIBr
Si
2.00 · 33.3%
I
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4067
eV/atom
Formation energy
-0.0877
eV/atom
Corrected total energy
-17.8182
eV
Raw total energy
-17.8182
eV

Electronic Structure

Indirect band gap
0.9900
eV
Direct band gap
1.0716
eV
DOS at Fermi level
-0.0153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11120_spg40

Decomposition

SiIBr3 SiI3 Si

Computed at

2023-06-19 13:08:11.050368

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: agm005653265).

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 agm005653265
data_agm005653265
_cell_length_a     4.81184
_cell_length_b     11.95406
_cell_length_c     8.38997
_cell_angle_alpha  44.47461
_cell_angle_beta   90.01365
_cell_angle_gamma  90.03248
_cell_volume       338.10625
_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 0.26904 0.85559 0.96549 1.00000
  Si2 Si 0.76904 0.80714 0.06109 1.00000
  I1 I 0.26886 0.11463 0.55376 1.00000
  I2 I 0.76862 0.65466 0.47352 1.00000
  Br1 Br 0.26896 0.57319 0.21362 1.00000
  Br2 Br 0.76912 0.77377 0.81383 1.00000
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