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Se2S6Br

Alexandria ALEX

Alex-ID: agm005669273 · Space group: P-1 (#2)

Basic Information

Formula
Se2S6Br
Alex-ID
agm005669273
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
315.17
ų
Cell a
6.7021
Å
Cell b
6.8667
Å
Cell c
10.0373
Å
α angle
73.26
°
β angle
134.54
°
γ angle
102.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Se2S6Br
Se
2.00 · 22.2%
S
6.00 · 66.7%
Br
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1580
eV/atom
Formation energy
-0.2842
eV/atom
Corrected total energy
-35.9763
eV
Raw total energy
-31.9955
eV

Electronic Structure

Indirect band gap
0.2531
eV
Direct band gap
0.2543
eV
DOS at Fermi level
1.2990
Total magnetisation
1.0339
μB

Additional Information

Prototype ID

AB2C6_3277_spg2

Decomposition

SeS7 Se SeBr

Computed at

2023-07-09 17:43:19.580330

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: agm005669273).

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 agm005669273
data_agm005669273
_cell_length_a     6.70206
_cell_length_b     6.86666
_cell_length_c     10.03727
_cell_angle_alpha  73.26413
_cell_angle_beta   134.53945
_cell_angle_gamma  102.80922
_cell_volume       315.16606
_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
  Se1 Se 0.40344 0.27379 0.64895 1.00000
  Se2 Se 0.59616 0.72514 0.35087 1.00000
  S1 S 0.88159 0.95196 0.53701 1.00000
  S2 S 0.86285 0.60259 0.92204 1.00000
  S3 S 0.88171 0.46401 0.53616 1.00000
  S4 S 0.13754 0.39698 0.07808 1.00000
  S5 S 0.11454 0.04960 0.46051 1.00000
  S6 S 0.12157 0.53703 0.46607 1.00000
  Br1 Br 0.00060 0.99890 0.00025 1.00000
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