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In2Sn3Br8

Alexandria ALEX

Alex-ID: agm017452395 · Space group: C2/m (#12)

Basic Information

Formula
In2Sn3Br8
Alex-ID
agm017452395
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
525.59
ų
Cell a
9.4032
Å
Cell b
9.4032
Å
Cell c
7.5540
Å
α angle
72.19
°
β angle
72.19
°
γ angle
57.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Sn3Br8
In
2.00 · 15.4%
Sn
3.00 · 23.1%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.7212
eV/atom
Corrected total energy
-40.3064
eV
Raw total energy
-40.3064
eV

Electronic Structure

Indirect band gap
1.7774
eV
Direct band gap
1.7901
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_9_spg12

Decomposition

InSnBr3 SnBr2

Computed at

2024-10-03 04:47:30.612675

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: agm017452395).

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 agm017452395
data_agm017452395
_cell_length_a     9.40325
_cell_length_b     9.40325
_cell_length_c     7.55402
_cell_angle_alpha  72.18564
_cell_angle_beta   72.18564
_cell_angle_gamma  57.08062
_cell_volume       525.58951
_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 0.25462 0.25462 0.46434 1.00000
  In2 In 0.74538 0.74538 0.53566 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.26152 0.73848 0.50000 1.00000
  Sn3 Sn 0.73848 0.26152 0.50000 1.00000
  Br1 Br 0.61286 0.61286 0.28307 1.00000
  Br2 Br 0.38714 0.38714 0.71693 1.00000
  Br3 Br 0.10954 0.10954 0.24559 1.00000
  Br4 Br 0.89046 0.89046 0.75441 1.00000
  Br5 Br 0.65447 0.12565 0.25356 1.00000
  Br6 Br 0.12565 0.65447 0.25356 1.00000
  Br7 Br 0.87435 0.34553 0.74644 1.00000
  Br8 Br 0.34553 0.87435 0.74644 1.00000
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