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In3Br7

Alexandria ALEX

Alex-ID: agm008463525 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
In3Br7
Alex-ID
agm008463525
Elements
2
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
587.94
ų
Cell a
9.1408
Å
Cell b
9.1408
Å
Cell c
9.1408
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Br7
In
6.00 · 30.0%
Br
14.00 · 70.0%

Energy & Stability

Energy above hull
0.3188
eV/atom
Formation energy
-0.4652
eV/atom
Corrected total energy
-49.3427
eV
Raw total energy
-49.3427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_10_spg2

Decomposition

InBr2 InBr3

Computed at

2024-06-28 20:26:37.946293

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: agm008463525).

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 agm008463525
data_agm008463525
_cell_length_a     9.14084
_cell_length_b     9.14084
_cell_length_c     9.14084
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       587.94431
_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 0.37500 0.62500 0.75000 1.00000
  In2 In 0.12500 0.87500 0.25000 1.00000
  In3 In 0.25000 0.12500 0.87500 1.00000
  In4 In 0.75000 0.37500 0.62500 1.00000
  In5 In 0.62500 0.75000 0.37500 1.00000
  In6 In 0.87500 0.25000 0.12500 1.00000
  Br1 Br 0.87500 0.12500 0.75000 1.00000
  Br2 Br 0.62500 0.37500 0.25000 1.00000
  Br3 Br 0.25000 0.62500 0.37500 1.00000
  Br4 Br 0.75000 0.87500 0.12500 1.00000
  Br5 Br 0.12500 0.75000 0.87500 1.00000
  Br6 Br 0.37500 0.25000 0.62500 1.00000
  Br7 Br 0.34665 0.50000 0.00000 1.00000
  Br8 Br 0.50000 0.00000 0.34665 1.00000
  Br9 Br 0.15335 0.15335 0.15335 1.00000
  Br10 Br 0.84665 0.50000 0.00000 1.00000
  Br11 Br 0.00000 0.34665 0.50000 1.00000
  Br12 Br 0.50000 0.00000 0.84665 1.00000
  Br13 Br 0.00000 0.84665 0.50000 1.00000
  Br14 Br 0.65335 0.65335 0.65335 1.00000
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