Navigation

HEAS Data Platform · Materials Science Database

Se2IBr6

Alexandria ALEX

Alex-ID: agm005758501 · Space group: P2_1/c (#14)

Basic Information

Formula
Se2IBr6
Alex-ID
agm005758501
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
804.89
ų
Cell a
8.9058
Å
Cell b
9.5730
Å
Cell c
10.5299
Å
α angle
63.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Se2IBr6
Se
4.00 · 22.2%
I
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.0431
eV/atom
Corrected total energy
-37.9128
eV
Raw total energy
-37.9128
eV

Electronic Structure

Indirect band gap
0.1881
eV
Direct band gap
0.2466
eV
DOS at Fermi level
5.4183
Total magnetisation
1.9100
μB

Additional Information

Prototype ID

AB2C6_3370_spg14

Decomposition

SeI3Br SeBr4 SeBr

Computed at

2023-07-09 14:49:12.014079

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: agm005758501).

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 agm005758501
data_agm005758501
_cell_length_a     8.90580
_cell_length_b     9.57305
_cell_length_c     10.52990
_cell_angle_alpha  63.71178
_cell_angle_beta   89.99998
_cell_angle_gamma  89.99998
_cell_volume       804.88821
_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 0.52302 0.96563 0.22648 1.00000
  Se2 Se 0.02302 0.53437 0.27352 1.00000
  Se3 Se 0.97698 0.46563 0.72648 1.00000
  Se4 Se 0.47698 0.03437 0.77352 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.05389 0.19375 0.83968 1.00000
  Br2 Br 0.18026 0.24995 0.35727 1.00000
  Br3 Br 0.32721 0.07772 0.06806 1.00000
  Br4 Br 0.82721 0.42228 0.43194 1.00000
  Br5 Br 0.68026 0.25005 0.14273 1.00000
  Br6 Br 0.55389 0.30625 0.66032 1.00000
  Br7 Br 0.94611 0.80625 0.16032 1.00000
  Br8 Br 0.81974 0.75005 0.64273 1.00000
  Br9 Br 0.67279 0.92228 0.93194 1.00000
  Br10 Br 0.17279 0.57772 0.56806 1.00000
  Br11 Br 0.31974 0.74995 0.85727 1.00000
  Br12 Br 0.44611 0.69375 0.33968 1.00000
Get direct link