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SiIBr3

Alexandria ALEX

Alex-ID: agm079676274 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SiIBr3
Alex-ID
agm079676274
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,012.20
ų
Cell a
8.2275
Å
Cell b
11.4344
Å
Cell c
10.9473
Å
α angle
100.60
°
β angle
90.77
°
γ angle
89.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiIBr3
Si
4.00 · 20.0%
I
4.00 · 20.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.6870
eV/atom
Corrected total energy
-61.7075
eV
Raw total energy
-61.7075
eV

Electronic Structure

Indirect band gap
3.4909
eV
Direct band gap
3.4909
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_5059_spg14

Decomposition

SiIBr3

Computed at

2025-03-13 08:08:31

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: agm079676274).

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 agm079676274
data_agm079676274
_cell_length_a     8.22750
_cell_length_b     11.43439
_cell_length_c     10.94731
_cell_angle_alpha  100.60249
_cell_angle_beta   90.77084
_cell_angle_gamma  89.58850
_cell_volume       1012.19774
_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 0.57784 0.50178 0.52909 1.00000
  Si2 Si 0.12329 0.01350 0.47552 1.00000
  Si3 Si 0.97924 0.46948 0.02335 1.00000
  Si4 Si 0.51311 0.01502 0.97305 1.00000
  I1 I 0.04608 0.29585 0.11505 1.00000
  I2 I 0.51212 0.15927 0.83372 1.00000
  I3 I 0.36083 0.88544 0.48264 1.00000
  I4 I 0.75318 0.67399 0.53410 1.00000
  Br1 Br 0.16135 0.61187 0.08378 1.00000
  Br2 Br 0.72013 0.88921 0.92947 1.00000
  Br3 Br 0.45702 0.51238 0.71078 1.00000
  Br4 Br 0.97980 0.94904 0.30325 1.00000
  Br5 Br 0.19953 0.19948 0.47646 1.00000
  Br6 Br 0.73516 0.53860 0.08392 1.00000
  Br7 Br 0.72411 0.33546 0.48932 1.00000
  Br8 Br 0.28370 0.91227 0.95044 1.00000
  Br9 Br 0.53735 0.10939 0.16819 1.00000
  Br10 Br 0.96645 0.01074 0.63842 1.00000
  Br11 Br 0.38853 0.49607 0.38162 1.00000
  Br12 Br 0.98120 0.42116 0.81783 1.00000
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