Navigation

HEAS Data Platform · Materials Science Database

In(SeBr2)2

Alexandria ALEX

Alex-ID: agm005995385 · Space group: C2/m (#12)

Basic Information

Formula
In(SeBr2)2
Alex-ID
agm005995385
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.24
ų
Cell a
3.7995
Å
Cell b
7.9447
Å
Cell c
8.9532
Å
α angle
74.66
°
β angle
102.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(SeBr2)2
In
1.00 · 14.3%
Se
2.00 · 28.6%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-0.4121
eV/atom
Corrected total energy
-19.3272
eV
Raw total energy
-19.3272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2899_spg2

Decomposition

SeBr InBr3 Se

Computed at

2023-10-15 20:43:36

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: agm005995385).

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 agm005995385
data_agm005995385
_cell_length_a     3.79945
_cell_length_b     7.94466
_cell_length_c     8.95316
_cell_angle_alpha  74.66044
_cell_angle_beta   102.25038
_cell_angle_gamma  90.00007
_cell_volume       254.23973
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.26357 0.39702 0.52714 1.00000
  Se2 Se 0.73643 0.60298 0.47286 1.00000
  Br1 Br 0.16067 0.90595 0.32134 1.00000
  Br2 Br 0.83933 0.09405 0.67866 1.00000
  Br3 Br 0.49615 0.75633 0.99231 1.00000
  Br4 Br 0.50385 0.24367 0.00769 1.00000
Get direct link