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Sn2SeBr2

Alexandria ALEX

Alex-ID: agm071237122 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Sn2SeBr2
Alex-ID
agm071237122
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
699.29
ų
Cell a
4.3307
Å
Cell b
19.0040
Å
Cell c
8.4968
Å
α angle
90.00
°
β angle
90.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2SeBr2
Sn
8.00 · 40.0%
Se
4.00 · 20.0%
Br
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.6226
eV/atom
Corrected total energy
-71.8193
eV
Raw total energy
-71.8193
eV

Electronic Structure

Indirect band gap
1.4738
eV
Direct band gap
1.4738
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3755_spg62

Decomposition

SnSe SnBr2

Computed at

2025-03-07 14:16:34

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: agm071237122).

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 agm071237122
data_agm071237122
_cell_length_a     4.33073
_cell_length_b     19.00403
_cell_length_c     8.49683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.27533
_cell_angle_gamma  90.00000
_cell_volume       699.29183
_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 0.49873 0.85942 0.96133 1.00000
  Sn2 Sn 0.50127 0.35942 0.03867 1.00000
  Sn3 Sn 0.00415 0.32667 0.46164 1.00000
  Sn4 Sn 0.99585 0.82667 0.53836 1.00000
  Sn5 Sn 0.99989 0.16426 0.13606 1.00000
  Sn6 Sn 0.00011 0.66426 0.86394 1.00000
  Sn7 Sn 0.50470 0.52184 0.36386 1.00000
  Sn8 Sn 0.49530 0.02184 0.63614 1.00000
  Se1 Se 0.50259 0.25823 0.27194 1.00000
  Se2 Se 0.49741 0.75823 0.72806 1.00000
  Se3 Se 0.99793 0.92775 0.77194 1.00000
  Se4 Se 0.00207 0.42775 0.22806 1.00000
  Br1 Br 0.50662 0.42152 0.62107 1.00000
  Br2 Br 0.49338 0.92152 0.37893 1.00000
  Br3 Br 0.00167 0.76448 0.12112 1.00000
  Br4 Br 0.99833 0.26448 0.87888 1.00000
  Br5 Br 0.50021 0.57806 0.01655 1.00000
  Br6 Br 0.49979 0.07806 0.98345 1.00000
  Br7 Br 0.99573 0.10798 0.48356 1.00000
  Br8 Br 0.00427 0.60798 0.51644 1.00000
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