Navigation

HEAS Data Platform · Materials Science Database

SeI3Br

Alexandria ALEX

Alex-ID: agm003733155 · Space group: R-3m (#166)

Basic Information

Formula
SeI3Br
Alex-ID
agm003733155
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
598.15
ų
Cell a
8.8180
Å
Cell b
8.8183
Å
Cell c
10.2471
Å
α angle
64.41
°
β angle
64.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SeI3Br
Se
2.00 · 20.0%
I
6.00 · 60.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0622
eV/atom
Corrected total energy
-20.2497
eV
Raw total energy
-20.2497
eV

Electronic Structure

Indirect band gap
1.4647
eV
Direct band gap
1.8237
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_189_spg148

Decomposition

SeI3Br

Computed at

2022-04-17 22:14:57.887451

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: agm003733155).

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 agm003733155
data_agm003733155
_cell_length_a     8.81798
_cell_length_b     8.81826
_cell_length_c     10.24715
_cell_angle_alpha  64.41482
_cell_angle_beta   64.42365
_cell_angle_gamma  59.99516
_cell_volume       598.14817
_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 0.87805 0.87811 0.36514 1.00000
  Se2 Se 0.12195 0.12189 0.63486 1.00000
  I1 I 0.92411 0.39132 0.76073 1.00000
  I2 I 0.92416 0.92401 0.76079 1.00000
  I3 I 0.39140 0.92397 0.76074 1.00000
  I4 I 0.07589 0.60868 0.23927 1.00000
  I5 I 0.07584 0.07599 0.23920 1.00000
  I6 I 0.60861 0.07603 0.23926 1.00000
  Br1 Br 0.29979 0.30005 0.10055 1.00000
  Br2 Br 0.70021 0.69995 0.89945 1.00000
Get direct link