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InSnBr3

Alexandria ALEX

Alex-ID: agm068596095 · Space group: R-3 (#148)

Basic Information

Formula
InSnBr3
Alex-ID
agm068596095
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
386.61
ų
Cell a
8.3232
Å
Cell b
8.3232
Å
Cell c
8.3232
Å
α angle
57.75
°
β angle
57.75
°
γ angle
57.75
°

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
0.0104
eV/atom
Formation energy
-0.7089
eV/atom
Corrected total energy
-30.6712
eV
Raw total energy
-30.6712
eV

Electronic Structure

Indirect band gap
1.2978
eV
Direct band gap
1.2978
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_58_spg167

Decomposition

InSnBr3

Computed at

2024-10-16 03:22:05.172757

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: agm068596095).

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 agm068596095
data_agm068596095
_cell_length_a     8.32323
_cell_length_b     8.32323
_cell_length_c     8.32323
_cell_angle_alpha  57.74627
_cell_angle_beta   57.74627
_cell_angle_gamma  57.74627
_cell_volume       386.61181
_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 0.29609 0.29609 0.29609 1.00000
  In2 In 0.70391 0.70391 0.70391 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.73472 0.34218 0.15948 1.00000
  Br2 Br 0.26528 0.65782 0.84052 1.00000
  Br3 Br 0.84052 0.26528 0.65782 1.00000
  Br4 Br 0.15948 0.73472 0.34218 1.00000
  Br5 Br 0.65782 0.84052 0.26528 1.00000
  Br6 Br 0.34218 0.15948 0.73472 1.00000
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