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SnH2Br3

Alexandria ALEX

Alex-ID: agm005666239 · Space group: C2/c (#15)

Basic Information

Formula
SnH2Br3
Alex-ID
agm005666239
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
352.06
ų
Cell a
7.5390
Å
Cell b
7.5390
Å
Cell c
6.6050
Å
α angle
103.15
°
β angle
103.15
°
γ angle
95.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH2Br3
Sn
2.00 · 16.7%
H
4.00 · 33.3%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2353
eV/atom
Formation energy
-0.2737
eV/atom
Corrected total energy
-34.2860
eV
Raw total energy
-34.2860
eV

Electronic Structure

Indirect band gap
0.4021
eV
Direct band gap
0.7607
eV
DOS at Fermi level
0.1717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1765_spg15

Decomposition

H2Br SnBr2

Computed at

2023-07-10 17:37:17.415127

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: agm005666239).

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 agm005666239
data_agm005666239
_cell_length_a     7.53903
_cell_length_b     7.53903
_cell_length_c     6.60502
_cell_angle_alpha  103.15461
_cell_angle_beta   103.15462
_cell_angle_gamma  95.06396
_cell_volume       352.06171
_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 0.02404 0.97596 0.75000 1.00000
  Sn2 Sn 0.97596 0.02404 0.25000 1.00000
  H1 H 0.53691 0.21855 0.88473 1.00000
  H2 H 0.21855 0.53691 0.38473 1.00000
  H3 H 0.78145 0.46309 0.61527 1.00000
  H4 H 0.46309 0.78145 0.11527 1.00000
  Br1 Br 0.22913 0.77087 0.25000 1.00000
  Br2 Br 0.77087 0.22913 0.75000 1.00000
  Br3 Br 0.60619 0.76523 0.98964 1.00000
  Br4 Br 0.23477 0.39381 0.51036 1.00000
  Br5 Br 0.76523 0.60619 0.48964 1.00000
  Br6 Br 0.39381 0.23477 0.01036 1.00000
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