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SnIBr

Alexandria ALEX

Alex-ID: agm074387599 · Space group: P6_1 (#169)

Basic Information

Formula
SnIBr
Alex-ID
agm074387599
Elements
3
Sites
18
Space group
P6_1 (#169)
Crystal system
hexagonal
Volume
820.28
ų
Cell a
14.6180
Å
Cell b
14.6180
Å
Cell c
4.4326
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnIBr
Sn
6.00 · 33.3%
I
6.00 · 33.3%
Br
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.6200
eV/atom
Corrected total energy
-54.5146
eV
Raw total energy
-54.5146
eV

Electronic Structure

Indirect band gap
2.2922
eV
Direct band gap
2.4646
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9581_spg148

Decomposition

SnI2 SnBr2

Computed at

2025-01-02 05:29:18

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: agm074387599).

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 agm074387599
data_agm074387599
_cell_length_a     14.61802
_cell_length_b     14.61802
_cell_length_c     4.43255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       820.27926
_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 0.64328 0.61916 0.34141 1.00000
  Sn2 Sn 0.38084 0.02411 0.67474 1.00000
  Sn3 Sn 0.97589 0.35672 0.00807 1.00000
  Sn4 Sn 0.35672 0.38084 0.84141 1.00000
  Sn5 Sn 0.61916 0.97589 0.17474 1.00000
  Sn6 Sn 0.02411 0.64328 0.50807 1.00000
  I1 I 0.89166 0.67454 0.02671 1.00000
  I2 I 0.32546 0.21712 0.36004 1.00000
  I3 I 0.78288 0.10834 0.69338 1.00000
  I4 I 0.10834 0.32546 0.52671 1.00000
  I5 I 0.67454 0.78288 0.86004 1.00000
  I6 I 0.21712 0.89166 0.19338 1.00000
  Br1 Br 0.42722 0.55447 0.36143 1.00000
  Br2 Br 0.44553 0.87275 0.69477 1.00000
  Br3 Br 0.12725 0.57278 0.02810 1.00000
  Br4 Br 0.57278 0.44553 0.86143 1.00000
  Br5 Br 0.55447 0.12725 0.19477 1.00000
  Br6 Br 0.87275 0.42722 0.52810 1.00000
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