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Se2I6Br

Alexandria ALEX

Alex-ID: agm005678219 · Space group: C2/m (#12)

Basic Information

Formula
Se2I6Br
Alex-ID
agm005678219
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
465.63
ų
Cell a
7.3561
Å
Cell b
7.9502
Å
Cell c
9.1416
Å
α angle
99.53
°
β angle
90.00
°
γ angle
117.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Se2I6Br
Se
2.00 · 22.2%
I
6.00 · 66.7%
Br
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
0.0713
eV/atom
Corrected total energy
-17.3128
eV
Raw total energy
-17.3128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3371_spg12

Decomposition

SeI3Br SeI3

Computed at

2023-07-09 13:14:23.879239

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: agm005678219).

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 agm005678219
data_agm005678219
_cell_length_a     7.35609
_cell_length_b     7.95020
_cell_length_c     9.14163
_cell_angle_alpha  99.53047
_cell_angle_beta   89.99943
_cell_angle_gamma  117.55796
_cell_volume       465.62851
_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 0.80750 0.61500 0.90334 1.00000
  Se2 Se 0.19250 0.38500 0.09666 1.00000
  I1 I 0.32698 0.65397 0.94019 1.00000
  I2 I 0.67302 0.34603 0.05981 1.00000
  I3 I 0.98973 0.97947 0.19576 1.00000
  I4 I 0.71378 0.42756 0.63521 1.00000
  I5 I 0.01027 0.02053 0.80424 1.00000
  I6 I 0.28622 0.57244 0.36479 1.00000
  Br1 Br 0.00000 0.00000 0.50000 1.00000
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