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Sn7SBr12

Alexandria ALEX

Alex-ID: agm005803201 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sn7SBr12
Alex-ID
agm005803201
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
741.26
ų
Cell a
9.6135
Å
Cell b
9.6135
Å
Cell c
9.6135
Å
α angle
106.93
°
β angle
106.93
°
γ angle
106.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn7SBr12
Sn
7.00 · 35.0%
S
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.7452
eV/atom
Corrected total energy
-67.1262
eV
Raw total energy
-66.4627
eV

Electronic Structure

Indirect band gap
1.5508
eV
Direct band gap
1.5508
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

SnS SnBr2

Computed at

2023-07-16 10:03:37.486505

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: agm005803201).

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 agm005803201
data_agm005803201
_cell_length_a     9.61350
_cell_length_b     9.61350
_cell_length_c     9.61350
_cell_angle_alpha  106.93407
_cell_angle_beta   106.93409
_cell_angle_gamma  106.93408
_cell_volume       741.25536
_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 0.96833 0.66110 0.88922 1.00000
  Sn2 Sn 0.33890 0.11078 0.03167 1.00000
  Sn3 Sn 0.11078 0.03167 0.33890 1.00000
  Sn4 Sn 0.50000 0.50000 0.50000 1.00000
  Sn5 Sn 0.88922 0.96833 0.66110 1.00000
  Sn6 Sn 0.66110 0.88922 0.96833 1.00000
  Sn7 Sn 0.03167 0.33890 0.11078 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.94290 0.32227 0.78956 1.00000
  Br2 Br 0.67773 0.21044 0.05710 1.00000
  Br3 Br 0.45900 0.15748 0.36552 1.00000
  Br4 Br 0.84252 0.63448 0.54100 1.00000
  Br5 Br 0.21044 0.05710 0.67773 1.00000
  Br6 Br 0.63448 0.54100 0.84252 1.00000
  Br7 Br 0.36552 0.45900 0.15748 1.00000
  Br8 Br 0.78956 0.94290 0.32227 1.00000
  Br9 Br 0.15748 0.36552 0.45900 1.00000
  Br10 Br 0.54100 0.84252 0.63448 1.00000
  Br11 Br 0.32227 0.78956 0.94290 1.00000
  Br12 Br 0.05710 0.67773 0.21044 1.00000
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