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InSnBr3

Alexandria ALEX

Alex-ID: agm005279121 · Space group: R3c (#161)

Basic Information

Formula
InSnBr3
Alex-ID
agm005279121
Elements
3
Sites
10
Space group
R3c (#161)
Crystal system
trigonal
Volume
390.01
ų
Cell a
8.2474
Å
Cell b
8.2474
Å
Cell c
8.2474
Å
α angle
59.26
°
β angle
59.26
°
γ angle
59.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSnBr3
In
2.00 · 20.0%
Sn
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.7146
eV/atom
Corrected total energy
-30.7277
eV
Raw total energy
-30.7277
eV

Electronic Structure

Indirect band gap
1.7491
eV
Direct band gap
1.7491
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

InSnBr3

Computed at

2022-12-12 09:42:34.836417

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: agm005279121).

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 agm005279121
data_agm005279121
_cell_length_a     8.24741
_cell_length_b     8.24741
_cell_length_c     8.24741
_cell_angle_alpha  59.26201
_cell_angle_beta   59.26201
_cell_angle_gamma  59.26201
_cell_volume       390.00995
_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 0.70609 0.70609 0.70609 1.00000
  In2 In 0.20609 0.20609 0.20609 1.00000
  Sn1 Sn 0.00253 0.00253 0.00253 1.00000
  Sn2 Sn 0.50253 0.50253 0.50253 1.00000
  Br1 Br 0.78430 0.14052 0.33807 1.00000
  Br2 Br 0.14052 0.33807 0.78430 1.00000
  Br3 Br 0.33807 0.78430 0.14052 1.00000
  Br4 Br 0.83807 0.64052 0.28430 1.00000
  Br5 Br 0.28430 0.83807 0.64052 1.00000
  Br6 Br 0.64052 0.28430 0.83807 1.00000
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