Navigation

HEAS Data Platform · Materials Science Database

In3SeBr7

Alexandria ALEX

Alex-ID: agm005960679 · Space group: Cm (#8)

Basic Information

Formula
In3SeBr7
Alex-ID
agm005960679
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
377.09
ų
Cell a
7.9202
Å
Cell b
7.9215
Å
Cell c
7.9901
Å
α angle
75.73
°
β angle
60.29
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3SeBr7
In
3.00 · 27.3%
Se
1.00 · 9.1%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.7480
eV/atom
Corrected total energy
-31.7374
eV
Raw total energy
-31.7374
eV

Electronic Structure

Indirect band gap
2.0823
eV
Direct band gap
2.1130
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_23_spg8

Decomposition

InSeBr InBr3

Computed at

2023-08-12 20:52:01.326568

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: agm005960679).

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 agm005960679
data_agm005960679
_cell_length_a     7.92018
_cell_length_b     7.92153
_cell_length_c     7.99014
_cell_angle_alpha  75.72804
_cell_angle_beta   60.28925
_cell_angle_gamma  60.00562
_cell_volume       377.08764
_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 0.05720 0.27040 0.61521 1.00000
  In2 In 0.58374 0.74409 0.61541 1.00000
  In3 In 0.05675 0.74409 0.61541 1.00000
  Se1 Se 0.78576 0.58610 0.84238 1.00000
  Br1 Br 0.34912 0.92026 0.38149 1.00000
  Br2 Br 0.29013 0.59728 0.82245 1.00000
  Br3 Br 0.85668 0.90985 0.37679 1.00000
  Br4 Br 0.28988 0.08162 0.82371 1.00000
  Br5 Br 0.80479 0.08162 0.82371 1.00000
  Br6 Br 0.34333 0.42362 0.37611 1.00000
  Br7 Br 0.85694 0.42362 0.37611 1.00000
Get direct link