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In2SiBr4

Alexandria ALEX

Alex-ID: agm095980378 · Space group: P1 (#1)

Basic Information

Formula
In2SiBr4
Alex-ID
agm095980378
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
270.69
ų
Cell a
4.9143
Å
Cell b
6.4847
Å
Cell c
8.5518
Å
α angle
94.78
°
β angle
88.39
°
γ angle
94.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2SiBr4
In
2.00 · 28.6%
Si
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
-0.5080
eV/atom
Corrected total energy
-21.2100
eV
Raw total energy
-21.2100
eV

Electronic Structure

Indirect band gap
1.9781
eV
Direct band gap
1.9981
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6183_spg47

Decomposition

SiBr3 In2Br3 Si

Computed at

2025-04-11 12:52:16

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: agm095980378).

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 agm095980378
data_agm095980378
_cell_length_a     4.91433
_cell_length_b     6.48473
_cell_length_c     8.55177
_cell_angle_alpha  94.78090
_cell_angle_beta   88.38715
_cell_angle_gamma  94.46392
_cell_volume       270.69226
_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
  In1 In 0.01153 0.86296 0.04906 1.00000
  In2 In 0.77520 0.62841 0.49195 1.00000
  Si1 Si 0.46035 0.20750 0.92694 1.00000
  Br1 Br 0.38403 0.53493 0.83346 1.00000
  Br2 Br 0.31813 0.83101 0.34583 1.00000
  Br3 Br 0.77314 0.10168 0.72276 1.00000
  Br4 Br 0.77762 0.33351 0.13001 1.00000
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