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InSn3Br7

Alexandria ALEX

Alex-ID: agm005961792 · Space group: C2/m (#12)

Basic Information

Formula
InSn3Br7
Alex-ID
agm005961792
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.88
ų
Cell a
7.4353
Å
Cell b
7.3643
Å
Cell c
7.3643
Å
α angle
97.30
°
β angle
102.78
°
γ angle
102.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSn3Br7
In
1.00 · 9.1%
Sn
3.00 · 27.3%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.6938
eV/atom
Corrected total energy
-34.1204
eV
Raw total energy
-34.1204
eV

Electronic Structure

Indirect band gap
2.0538
eV
Direct band gap
2.2187
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_181_spg12

Decomposition

InSnBr3 SnBr2

Computed at

2023-08-11 14:04:36.941546

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: agm005961792).

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 agm005961792
data_agm005961792
_cell_length_a     7.43526
_cell_length_b     7.36433
_cell_length_c     7.36433
_cell_angle_alpha  97.30352
_cell_angle_beta   102.77970
_cell_angle_gamma  102.77970
_cell_volume       376.88035
_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 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.77049 0.22951 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Sn3 Sn 1.00000 0.22951 0.77049 1.00000
  Br1 Br 0.21828 0.15601 0.15601 1.00000
  Br2 Br 0.27317 0.03802 0.62069 1.00000
  Br3 Br 0.72683 0.37931 0.96198 1.00000
  Br4 Br 0.27317 0.62069 0.03802 1.00000
  Br5 Br 0.00000 0.50000 0.50000 1.00000
  Br6 Br 0.72683 0.96198 0.37931 1.00000
  Br7 Br 0.78172 0.84399 0.84399 1.00000
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