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InBr

Alexandria ALEX

Alex-ID: agm004449869 · Space group: Pmn2_1 (#31)

Basic Information

Formula
InBr
Alex-ID
agm004449869
Elements
2
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
469.60
ų
Cell a
12.4328
Å
Cell b
4.6606
Å
Cell c
8.1044
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBr
In
6.00 · 50.0%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.5809
eV/atom
Corrected total energy
-33.6256
eV
Raw total energy
-33.6256
eV

Electronic Structure

Indirect band gap
1.1587
eV
Direct band gap
1.2589
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2173_spg38

Decomposition

InBr

Computed at

2022-05-29 14:15:40.646240

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: agm004449869).

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 agm004449869
data_agm004449869
_cell_length_a     12.43276
_cell_length_b     4.66060
_cell_length_c     8.10438
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       469.60055
_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 0.79010 0.99262 0.36951 1.00000
  In2 In 0.70990 0.00738 0.86951 1.00000
  In3 In 0.20990 0.99262 0.36951 1.00000
  In4 In 0.29010 0.00738 0.86951 1.00000
  In5 In 0.00000 0.99022 0.79647 1.00000
  In6 In 0.50000 0.00978 0.29647 1.00000
  Br1 Br 0.83830 0.49874 0.63723 1.00000
  Br2 Br 0.66170 0.50126 0.13723 1.00000
  Br3 Br 0.16170 0.49874 0.63723 1.00000
  Br4 Br 0.33830 0.50126 0.13723 1.00000
  Br5 Br 0.00000 0.97942 0.19204 1.00000
  Br6 Br 0.50000 0.02058 0.69204 1.00000
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