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SnBr4

Alexandria ALEX

Alex-ID: agm078558600 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
SnBr4
Alex-ID
agm078558600
Elements
2
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
974.56
ų
Cell a
10.9546
Å
Cell b
9.6203
Å
Cell c
9.2475
Å
α angle
90.16
°
β angle
90.02
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnBr4
Sn
4.00 · 20.0%
Br
16.00 · 80.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-0.6569
eV/atom
Corrected total energy
-55.9155
eV
Raw total energy
-55.9155
eV

Electronic Structure

Indirect band gap
2.6162
eV
Direct band gap
2.6162
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_288_spg33

Decomposition

SnBr4

Computed at

2025-01-12 17:23:26

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: agm078558600).

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 agm078558600
data_agm078558600
_cell_length_a     10.95463
_cell_length_b     9.62025
_cell_length_c     9.24751
_cell_angle_alpha  90.15601
_cell_angle_beta   90.02238
_cell_angle_gamma  89.97514
_cell_volume       974.55770
_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 0.08856 0.00225 0.49599 1.00000
  Sn2 Sn 0.41153 0.49574 0.50412 1.00000
  Sn3 Sn 0.58871 0.99805 0.00387 1.00000
  Sn4 Sn 0.91131 0.50397 0.99605 1.00000
  Br1 Br 0.03955 0.29160 0.00096 1.00000
  Br2 Br 0.45322 0.79170 0.00007 1.00000
  Br3 Br 0.54030 0.70756 0.49934 1.00000
  Br4 Br 0.95386 0.20939 0.50011 1.00000
  Br5 Br 0.46108 0.21089 0.00003 1.00000
  Br6 Br 0.96060 0.78980 0.49998 1.00000
  Br7 Br 0.54527 0.28785 0.50071 1.00000
  Br8 Br 0.04546 0.71138 0.99973 1.00000
  Br9 Br 0.21541 0.00389 0.27378 1.00000
  Br10 Br 0.78464 0.50477 0.77353 1.00000
  Br11 Br 0.28460 0.49574 0.72628 1.00000
  Br12 Br 0.71607 0.99582 0.22580 1.00000
  Br13 Br 0.72419 0.99430 0.78913 1.00000
  Br14 Br 0.77548 0.50756 0.21052 1.00000
  Br15 Br 0.22422 0.00523 0.71076 1.00000
  Br16 Br 0.27594 0.49250 0.28925 1.00000
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