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InBrO

Alexandria ALEX

Alex-ID: agm002115809 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
InBrO
Alex-ID
agm002115809
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
149.33
ų
Cell a
3.6741
Å
Cell b
4.1417
Å
Cell c
9.9439
Å
α angle
99.25
°
β angle
90.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBrO
In
2.00 · 33.3%
Br
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.4743
eV/atom
Corrected total energy
-27.6473
eV
Raw total energy
-26.2427
eV

Electronic Structure

Indirect band gap
2.1232
eV
Direct band gap
2.2251
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1455_spg63

Decomposition

InBrO

Computed at

2021-11-12 12:44:49.422036

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: agm002115809).

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 agm002115809
data_agm002115809
_cell_length_a     3.67412
_cell_length_b     4.14174
_cell_length_c     9.94389
_cell_angle_alpha  99.25253
_cell_angle_beta   90.86329
_cell_angle_gamma  89.99584
_cell_volume       149.33237
_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 0.75426 0.28936 0.60202 1.00000
  In2 In 0.24574 0.71064 0.39798 1.00000
  Br1 Br 0.26224 0.36757 0.80453 1.00000
  Br2 Br 0.73776 0.63243 0.19547 1.00000
  O1 O 0.24870 0.23703 0.46639 1.00000
  O2 O 0.75130 0.76297 0.53361 1.00000
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