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Sn4Se2Br5

Alexandria ALEX

Alex-ID: agm005681473 · Space group: C2/m (#12)

Basic Information

Formula
Sn4Se2Br5
Alex-ID
agm005681473
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
443.51
ų
Cell a
4.2775
Å
Cell b
11.1331
Å
Cell c
9.5836
Å
α angle
85.61
°
β angle
102.89
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4Se2Br5
Sn
4.00 · 36.4%
Se
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.5783
eV/atom
Corrected total energy
-37.7179
eV
Raw total energy
-37.7179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_682_spg12

Decomposition

SnSe2 SnSe SnBr2

Computed at

2023-06-22 14:15:22.080549

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: agm005681473).

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 agm005681473
data_agm005681473
_cell_length_a     4.27746
_cell_length_b     11.13309
_cell_length_c     9.58360
_cell_angle_alpha  85.61265
_cell_angle_beta   102.89171
_cell_angle_gamma  90.01261
_cell_volume       443.51002
_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 0.64082 0.54516 0.28195 1.00000
  Sn2 Sn 0.98116 0.79214 0.96089 1.00000
  Sn3 Sn 0.35919 0.45484 0.71805 1.00000
  Sn4 Sn 0.01884 0.20786 0.03911 1.00000
  Se1 Se 0.47830 0.62780 0.95571 1.00000
  Se2 Se 0.52170 0.37220 0.04429 1.00000
  Br1 Br 0.12905 0.75555 0.25756 1.00000
  Br2 Br 0.87095 0.24445 0.74244 1.00000
  Br3 Br 0.20054 0.37824 0.40131 1.00000
  Br4 Br 0.50000 0.00000 0.00000 1.00000
  Br5 Br 0.79946 0.62176 0.59869 1.00000
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