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Sn5Ge3Br16

Alexandria ALEX

Alex-ID: agm005581072 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Sn5Ge3Br16
Alex-ID
agm005581072
Elements
3
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
877.80
ų
Cell a
8.5883
Å
Cell b
8.5883
Å
Cell c
13.8237
Å
α angle
89.81
°
β angle
89.81
°
γ angle
59.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn5Ge3Br16
Sn
5.00 · 20.8%
Ge
3.00 · 12.5%
Br
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.6767
eV/atom
Corrected total energy
-76.8740
eV
Raw total energy
-76.8740
eV

Electronic Structure

Indirect band gap
2.2326
eV
Direct band gap
2.4140
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C16_2_spg8

Decomposition

GeBr2 SnBr2

Computed at

2023-06-08 19:28:32.991274

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: agm005581072).

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 agm005581072
data_agm005581072
_cell_length_a     8.58829
_cell_length_b     8.58829
_cell_length_c     13.82370
_cell_angle_alpha  89.80525
_cell_angle_beta   89.80524
_cell_angle_gamma  59.42008
_cell_volume       877.80418
_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 0.33897 0.83516 0.78619 1.00000
  Sn2 Sn 0.67769 0.67769 0.52553 1.00000
  Sn3 Sn 0.83516 0.33897 0.78619 1.00000
  Sn4 Sn 0.15943 0.15943 0.28339 1.00000
  Sn5 Sn 0.33119 0.33119 0.03247 1.00000
  Ge1 Ge 0.84496 0.84496 0.78179 1.00000
  Ge2 Ge 0.17948 0.66037 0.29177 1.00000
  Ge3 Ge 0.66037 0.17948 0.29177 1.00000
  Br1 Br 0.31336 0.81940 0.40278 1.00000
  Br2 Br 0.51188 0.51188 0.66177 1.00000
  Br3 Br 0.65899 0.65899 0.90594 1.00000
  Br4 Br 0.98190 0.98190 0.66222 1.00000
  Br5 Br 0.99923 0.99923 0.17233 1.00000
  Br6 Br 0.81940 0.31336 0.40278 1.00000
  Br7 Br 0.51551 0.98494 0.65163 1.00000
  Br8 Br 0.98494 0.51551 0.65163 1.00000
  Br9 Br 0.16824 0.16824 0.91793 1.00000
  Br10 Br 0.83729 0.83729 0.39846 1.00000
  Br11 Br 0.02212 0.49107 0.15556 1.00000
  Br12 Br 0.49107 0.02212 0.15556 1.00000
  Br13 Br 0.34753 0.34753 0.40306 1.00000
  Br14 Br 0.14606 0.68311 0.89411 1.00000
  Br15 Br 0.49230 0.49230 0.17548 1.00000
  Br16 Br 0.68311 0.14606 0.89411 1.00000
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