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Sn(GeBr3)2

Alexandria ALEX

Alex-ID: agm005653050 · Space group: C2/m (#12)

Basic Information

Formula
Sn(GeBr3)2
Alex-ID
agm005653050
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.29
ų
Cell a
4.1544
Å
Cell b
8.5389
Å
Cell c
9.4394
Å
α angle
104.10
°
β angle
102.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(GeBr3)2
Sn
1.00 · 11.1%
Ge
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.6192
eV/atom
Corrected total energy
-28.8480
eV
Raw total energy
-28.8480
eV

Electronic Structure

Indirect band gap
1.9874
eV
Direct band gap
2.1328
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_161_spg12

Decomposition

GeBr2 SnBr2

Computed at

2023-07-07 06:27:39.505704

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: agm005653050).

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 agm005653050
data_agm005653050
_cell_length_a     4.15444
_cell_length_b     8.53887
_cell_length_c     9.43944
_cell_angle_alpha  104.10499
_cell_angle_beta   102.71242
_cell_angle_gamma  90.00000
_cell_volume       316.29123
_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 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.83020 0.66082 0.66040 1.00000
  Ge2 Ge 0.16980 0.33918 0.33960 1.00000
  Br1 Br 0.32991 0.88983 0.65983 1.00000
  Br2 Br 0.00740 0.25697 0.01480 1.00000
  Br3 Br 0.67333 0.57310 0.34665 1.00000
  Br4 Br 0.99260 0.74303 0.98520 1.00000
  Br5 Br 0.67009 0.11017 0.34017 1.00000
  Br6 Br 0.32667 0.42690 0.65335 1.00000
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