Navigation

HEAS Data Platform · Materials Science Database

Se2I4Br3

Alexandria ALEX

Alex-ID: agm005648748 · Space group: C2/c (#15)

Basic Information

Formula
Se2I4Br3
Alex-ID
agm005648748
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
940.07
ų
Cell a
23.9965
Å
Cell b
8.4012
Å
Cell c
11.3512
Å
α angle
111.72
°
β angle
33.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Se2I4Br3
Se
4.00 · 22.2%
I
8.00 · 44.4%
Br
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1478
eV/atom
Formation energy
0.0741
eV/atom
Corrected total energy
-35.0674
eV
Raw total energy
-35.0674
eV

Electronic Structure

Indirect band gap
0.0107
eV
Direct band gap
0.0107
eV
DOS at Fermi level
5.6577
Total magnetisation
1.6819
μB

Additional Information

Prototype ID

A2B3C4_1298_spg15

Decomposition

SeI3Br SeBr4 SeBr

Computed at

2023-07-01 06:30:32.958672

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: agm005648748).

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 agm005648748
data_agm005648748
_cell_length_a     23.99646
_cell_length_b     8.40122
_cell_length_c     11.35115
_cell_angle_alpha  111.71937
_cell_angle_beta   33.56626
_cell_angle_gamma  90.00005
_cell_volume       940.06520
_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 0.54900 0.56459 0.37223 1.00000
  Se2 Se 0.95100 0.19236 0.62777 1.00000
  Se3 Se 0.45100 0.43541 0.62777 1.00000
  Se4 Se 0.04900 0.80764 0.37223 1.00000
  I1 I 0.44382 0.63702 0.88564 1.00000
  I2 I 0.05618 0.75138 0.11436 1.00000
  I3 I 0.55618 0.36298 0.11436 1.00000
  I4 I 0.94382 0.24862 0.88564 1.00000
  I5 I 0.73401 0.73669 0.39704 1.00000
  I6 I 0.76599 0.33965 0.60296 1.00000
  I7 I 0.26599 0.26331 0.60296 1.00000
  I8 I 0.23401 0.66035 0.39704 1.00000
  Br1 Br 0.04668 0.69675 0.84330 1.00000
  Br2 Br 0.45332 0.85345 0.15670 1.00000
  Br3 Br 0.95332 0.30325 0.15670 1.00000
  Br4 Br 0.54668 0.14655 0.84330 1.00000
  Br5 Br 0.75000 0.59918 0.00000 1.00000
  Br6 Br 0.25000 0.40082 1.00000 1.00000
Get direct link