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In8Br

Alexandria ALEX

Alex-ID: agm005504557 · Space group: I4/mmm (#139)

Basic Information

Formula
In8Br
Alex-ID
agm005504557
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
251.60
ų
Cell a
8.2487
Å
Cell b
8.2487
Å
Cell c
8.2487
Å
α angle
93.23
°
β angle
93.23
°
γ angle
152.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8Br
In
8.00 · 88.9%
Br
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-0.0267
eV/atom
Corrected total energy
-24.0705
eV
Raw total energy
-24.0705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

InBr In

Computed at

2023-03-19 12:09:32.759127

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: agm005504557).

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 agm005504557
data_agm005504557
_cell_length_a     8.24871
_cell_length_b     8.24871
_cell_length_c     8.24871
_cell_angle_alpha  93.23480
_cell_angle_beta   93.23480
_cell_angle_gamma  152.51657
_cell_volume       251.59960
_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 0.33322 0.66678 0.00000 1.00000
  In2 In 0.66678 0.33322 0.00000 1.00000
  In3 In 0.00000 0.33660 0.33660 1.00000
  In4 In 0.66678 0.66678 0.33356 1.00000
  In5 In 0.33660 0.00000 0.33660 1.00000
  In6 In 0.33322 0.33322 0.66644 1.00000
  In7 In 0.00000 0.66340 0.66340 1.00000
  In8 In 0.66340 0.00000 0.66340 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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