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Ga2SnSBr6

Alexandria ALEX

Alex-ID: agm066683403 · Space group: P1 (#1)

Basic Information

Formula
Ga2SnSBr6
Alex-ID
agm066683403
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
408.68
ų
Cell a
6.6327
Å
Cell b
7.5322
Å
Cell c
8.9870
Å
α angle
101.47
°
β angle
84.14
°
γ angle
70.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2SnSBr6
Ga
2.00 · 20.0%
Sn
1.00 · 10.0%
S
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.8456
eV/atom
Corrected total energy
-32.6817
eV
Raw total energy
-32.0182
eV

Electronic Structure

Indirect band gap
3.0407
eV
Direct band gap
3.1215
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2874_spg1

Decomposition

SnBr2 GaSBr Ga2SnBr8

Computed at

2025-02-03 09:07:12

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: agm066683403).

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 agm066683403
data_agm066683403
_cell_length_a     6.63270
_cell_length_b     7.53215
_cell_length_c     8.98700
_cell_angle_alpha  101.47206
_cell_angle_beta   84.13729
_cell_angle_gamma  70.80367
_cell_volume       408.67635
_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
  Ga1 Ga 0.52459 0.44211 0.56151 1.00000
  Ga2 Ga 0.77911 0.06613 0.20447 1.00000
  Sn1 Sn 0.25427 0.10183 0.41375 1.00000
  S1 S 0.47001 0.33366 0.31916 1.00000
  Br1 Br 0.31844 0.77021 0.66568 1.00000
  Br2 Br 0.42757 0.24770 0.71267 1.00000
  Br3 Br 0.89330 0.42950 0.58850 1.00000
  Br4 Br 0.06495 0.18328 0.13937 1.00000
  Br5 Br 0.69819 0.88425 0.99675 1.00000
  Br6 Br 0.90797 0.87973 0.38292 1.00000
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