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InBr

Alexandria ALEX

Alex-ID: agm004449862 · Space group: I4/m (#87)

Basic Information

Formula
InBr
Alex-ID
agm004449862
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
660.40
ų
Cell a
12.4310
Å
Cell b
12.4310
Å
Cell c
4.2736
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBr
In
8.00 · 50.0%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.5829
eV/atom
Corrected total energy
-44.8658
eV
Raw total energy
-44.8658
eV

Electronic Structure

Indirect band gap
1.6453
eV
Direct band gap
1.8810
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2189_spg87

Decomposition

InBr

Computed at

2022-05-29 14:15:10.099738

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: agm004449862).

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 agm004449862
data_agm004449862
_cell_length_a     12.43100
_cell_length_b     12.43100
_cell_length_c     4.27361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       660.39993
_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 0.41472 0.28970 0.00000 1.00000
  In2 In 0.58528 0.71030 0.00000 1.00000
  In3 In 0.71030 0.41472 0.00000 1.00000
  In4 In 0.28970 0.58528 0.00000 1.00000
  In5 In 0.91472 0.78970 0.50000 1.00000
  In6 In 0.08528 0.21030 0.50000 1.00000
  In7 In 0.21030 0.91472 0.50000 1.00000
  In8 In 0.78970 0.08528 0.50000 1.00000
  Br1 Br 0.35998 0.84097 0.00000 1.00000
  Br2 Br 0.64002 0.15903 0.00000 1.00000
  Br3 Br 0.15903 0.35998 0.00000 1.00000
  Br4 Br 0.84097 0.64002 0.00000 1.00000
  Br5 Br 0.85998 0.34097 0.50000 1.00000
  Br6 Br 0.14002 0.65903 0.50000 1.00000
  Br7 Br 0.65903 0.85998 0.50000 1.00000
  Br8 Br 0.34097 0.14002 0.50000 1.00000
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