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InBr3

Alexandria ALEX

Alex-ID: agm002201463 · Space group: R-3 (#148)

Basic Information

Formula
InBr3
Alex-ID
agm002201463
Elements
2
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
290.09
ų
Cell a
6.9035
Å
Cell b
6.9035
Å
Cell c
8.0800
Å
α angle
64.71
°
β angle
64.71
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBr3
Br
6.00 · 75.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8092
eV/atom
Corrected total energy
-22.0498
eV
Raw total energy
-22.0498
eV

Electronic Structure

Indirect band gap
2.6603
eV
Direct band gap
2.6958
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_32_spg2

Decomposition

InBr3

Computed at

2018-07-01 08:51:58

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: agm002201463).

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 agm002201463
data_agm002201463
_cell_length_a     6.90355
_cell_length_b     6.90355
_cell_length_c     8.07996
_cell_angle_alpha  64.70989
_cell_angle_beta   64.70989
_cell_angle_gamma  60.00000
_cell_volume       290.09217
_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 0.92556 0.28146 0.22416 1.00000
  Br2 Br 0.56881 0.92556 0.22416 1.00000
  Br3 Br 0.71854 0.43119 0.77584 1.00000
  Br4 Br 0.43119 0.07444 0.77584 1.00000
  Br5 Br 0.07444 0.71854 0.77584 1.00000
  Br6 Br 0.28146 0.56881 0.22416 1.00000
  In1 In 0.66656 0.66656 0.00032 1.00000
  In2 In 0.33344 0.33344 0.99968 1.00000
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