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InBr

Alexandria ALEX

Alex-ID: agm005481379 · Space group: Cm (#8)

Basic Information

Formula
InBr
Alex-ID
agm005481379
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
216.18
ų
Cell a
7.7668
Å
Cell b
7.7668
Å
Cell c
7.8217
Å
α angle
66.00
°
β angle
66.00
°
γ angle
30.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBr
In
3.00 · 50.0%
Br
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.5908
eV/atom
Corrected total energy
-16.8723
eV
Raw total energy
-16.8723
eV

Electronic Structure

Indirect band gap
1.4229
eV
Direct band gap
1.7588
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1766_spg8

Decomposition

InBr

Computed at

2023-03-19 07:01:18.315681

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: agm005481379).

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 agm005481379
data_agm005481379
_cell_length_a     7.76680
_cell_length_b     7.76680
_cell_length_c     7.82171
_cell_angle_alpha  66.00468
_cell_angle_beta   66.00468
_cell_angle_gamma  30.34469
_cell_volume       216.17669
_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 0.10814 0.10814 0.91570 1.00000
  In2 In 0.96573 0.96573 0.47740 1.00000
  In3 In 0.74987 0.74987 0.17326 1.00000
  Br1 Br 0.62166 0.62166 0.62158 1.00000
  Br2 Br 0.38721 0.38721 0.21488 1.00000
  Br3 Br 0.33405 0.33405 0.76383 1.00000
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