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In5(HBr2)2

Alexandria ALEX

Alex-ID: agm005676641 · Space group: C2/m (#12)

Basic Information

Formula
In5(HBr2)2
Alex-ID
agm005676641
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.56
ų
Cell a
3.9953
Å
Cell b
8.4442
Å
Cell c
9.6110
Å
α angle
84.35
°
β angle
102.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5(HBr2)2
In
5.00 · 45.5%
H
2.00 · 18.2%
Br
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
-0.3226
eV/atom
Corrected total energy
-30.5675
eV
Raw total energy
-30.5675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_808_spg12

Decomposition

InHBr In InBr

Computed at

2023-06-21 15:09:42.244296

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: agm005676641).

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 agm005676641
data_agm005676641
_cell_length_a     3.99532
_cell_length_b     8.44422
_cell_length_c     9.61105
_cell_angle_alpha  84.35191
_cell_angle_beta   101.99635
_cell_angle_gamma  89.99984
_cell_volume       315.56060
_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 0.87521 0.48001 0.75043 1.00000
  In2 In 0.12479 0.51999 0.24957 1.00000
  In3 In 0.85194 0.07469 0.70388 1.00000
  In4 In 0.50000 0.00000 0.00000 1.00000
  In5 In 0.14806 0.92531 0.29612 1.00000
  H1 H 0.63011 0.53240 0.26023 1.00000
  H2 H 0.36989 0.46760 0.73977 1.00000
  Br1 Br 0.23204 0.20989 0.46409 1.00000
  Br2 Br 0.97486 0.71770 0.94970 1.00000
  Br3 Br 0.76796 0.79011 0.53591 1.00000
  Br4 Br 0.02514 0.28230 0.05030 1.00000
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