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Sn3(IBr2)2

Alexandria ALEX

Alex-ID: agm003336699 · Space group: P3m1 (#156)

Basic Information

Formula
Sn3(IBr2)2
Alex-ID
agm003336699
Elements
3
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
368.60
ų
Cell a
4.2798
Å
Cell b
4.2798
Å
Cell c
23.2368
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3(IBr2)2
Sn
3.00 · 33.3%
I
2.00 · 22.2%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-0.5851
eV/atom
Corrected total energy
-27.0662
eV
Raw total energy
-27.0662
eV

Electronic Structure

Indirect band gap
1.6494
eV
Direct band gap
2.1341
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_147_spg156

Decomposition

SnI2 SnBr2

Computed at

2022-02-01 21:25:21.917263

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: agm003336699).

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 agm003336699
data_agm003336699
_cell_length_a     4.27978
_cell_length_b     4.27979
_cell_length_c     23.23677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       368.59586
_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
  Sn1 Sn 0.00000 0.00000 0.97864 1.00000
  Sn2 Sn 0.00000 0.00000 0.33357 1.00000
  Sn3 Sn 0.66667 0.33333 0.64683 1.00000
  I1 I 0.66667 0.33333 0.06754 1.00000
  I2 I 0.66667 0.33333 0.88976 1.00000
  Br1 Br 0.00000 0.00000 0.56887 1.00000
  Br2 Br 0.66667 0.33333 0.41151 1.00000
  Br3 Br 0.66667 0.33333 0.25559 1.00000
  Br4 Br 0.00000 0.00000 0.72485 1.00000
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