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InSeBr3

Alexandria ALEX

Alex-ID: agm002018489 · Space group: P-1 (#2)

Basic Information

Formula
InSeBr3
Alex-ID
agm002018489
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
337.90
ų
Cell a
6.9510
Å
Cell b
7.2271
Å
Cell c
7.7538
Å
α angle
115.40
°
β angle
101.32
°
γ angle
95.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSeBr3
Br
6.00 · 60.0%
Se
2.00 · 20.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-0.5388
eV/atom
Corrected total energy
-27.9460
eV
Raw total energy
-27.9460
eV

Electronic Structure

Indirect band gap
1.0180
eV
Direct band gap
1.0185
eV
DOS at Fermi level
-0.0236
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC3_4373_spg2

Decomposition

InBr3 Se

Computed at

2021-11-15 06:56:06

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: agm002018489).

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 agm002018489
data_agm002018489
_cell_length_a     6.95096
_cell_length_b     7.22706
_cell_length_c     7.75378
_cell_angle_alpha  115.39598
_cell_angle_beta   101.31994
_cell_angle_gamma  95.44387
_cell_volume       337.90366
_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
  Br1 Br 0.72096 0.49497 0.36426 1.00000
  Br2 Br 0.27904 0.50503 0.63574 1.00000
  Br3 Br 0.11452 0.27038 0.05921 1.00000
  Br4 Br 0.88548 0.72962 0.94079 1.00000
  Br5 Br 0.45462 0.92115 0.18968 1.00000
  Br6 Br 0.54538 0.07885 0.81032 1.00000
  Se1 Se 0.02988 0.83965 0.47159 1.00000
  Se2 Se 0.97012 0.16035 0.52841 1.00000
  In1 In 0.20458 0.88704 0.85278 1.00000
  In2 In 0.79542 0.11296 0.14722 1.00000
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