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Sn(IBr)2

Alexandria ALEX

Alex-ID: agm002963533 · Space group: P4/mbm (#127)

Basic Information

Formula
Sn(IBr)2
Alex-ID
agm002963533
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
489.54
ų
Cell a
7.8366
Å
Cell b
7.8366
Å
Cell c
7.9715
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(IBr)2
I
4.00 · 40.0%
Sn
2.00 · 20.0%
Br
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2720
eV/atom
Formation energy
-0.2337
eV/atom
Corrected total energy
-23.2349
eV
Raw total energy
-23.2349
eV

Electronic Structure

Indirect band gap
0.1077
eV
Direct band gap
0.3607
eV
DOS at Fermi level
3.5601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

SnI3Br SnBr4

Computed at

2017-08-16 07:47:56

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: agm002963533).

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 agm002963533
data_agm002963533
_cell_length_a     7.83657
_cell_length_b     7.83657
_cell_length_c     7.97146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       489.54184
_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
  I1 I 0.12185 0.62185 0.50000 1.00000
  I2 I 0.62185 0.87815 0.50000 1.00000
  I3 I 0.87815 0.37815 0.50000 1.00000
  I4 I 0.37815 0.12185 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.31789 0.81789 0.00000 1.00000
  Br2 Br 0.81789 0.68211 0.00000 1.00000
  Br3 Br 0.68211 0.18211 0.00000 1.00000
  Br4 Br 0.18211 0.31789 0.00000 1.00000
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